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Molecule
Neomogroside
CAS: 89590-98-7 · C66H112O34
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89590-98-7
- Molecular Formula
- C66H112O34
- Molecular Mass
- 1449.59 g/mol
Identifiers
CAS Registry Number
89590-98-7
SMILES
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChI Key
LTDANPHZAHSOBN-ISABJOOBSA-N
InChI
InChI=1S/C66H112O34/c1-24(9-13-37(63(4,5)88)98-61-55(100-59-53(87)47(81)41(75)31(21-70)94-59)49(83)43(77)33(96-61)23-90-57-51(85)45(79)39(73)29(19-68)92-57)25-15-16-64(6)34-12-10-26-27(66(34,8)35(71)17-65(25,64)7)11-14-36(62(26,2)3)97-60-54(99-58-52(86)46(80)40(74)30(20-69)93-58)48(82)42(76)32(95-60)22-89-56-50(84)44(78)38(72)28(18-67)91-56/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3/t24-,25-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,64+,65-,66+/m1/s1
Names and Synonyms
- Neomogroside Synonym
- β-D-Glucopyranoside, (3β,9β,10α,11α,24R)-11,25-dihydroxy-9-methyl-19-norlanost-5-ene-3,24-diyl bis[O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]- Synonym
- (3β,9β,10α,11α,24R)-11,25-Dihydroxy-9-methyl-19-norlanost-5-ene-3,24-diyl bis[O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]-β-D-glucopyranoside Synonym
- Neomogroside Synonym
- Mogroside VI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1449.59 g/mol | CAS Common Chemistry |
| 1449.588 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC2OC(OC(CCC(C)C3CCC4(C)C5CC=C6C(CCC(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7OC9OC(CO)C(O)C(O)C9O)C6(C)C)C5(C)C(O)CC34C)C(O)(C)C)C(OC%10OC(CO)C(O)C(O)C%10O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C66H112O34/c1-24(9-13-37(63(4,5)88)98-61-55(100-59-53(87)47(81)41(75)31(21-70)94-59)49(83)43(77)33(96-61)23-90-57-51(85)45(79)39(73)29(19-68)92-57)25-15-16-64(6)34-12-10-26-27(66(34,8)35(71)17-65(25,64)7)11-14-36(62(26,2)3)97-60-54(99-58-52(86)46(80)40(74)30(20-69)93-58)48(82)42(76)32(95-60)22-89-56-50(84)44(78)38(72)28(18-67)91-56/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3/t24-,25-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,64+,65-,66+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LTDANPHZAHSOBN-ISABJOOBSA-N | CAS Common Chemistry |
| Name | Neomogroside | CAS Common Chemistry |
| Heavy Atom Count | 100 | RDKit |
| Hydrogen Bond Acceptors | 34 | RDKit |
| Hydrogen Bond Donors | 22 | RDKit |
| Rotatable Bonds | 23 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 555.8200000000003 Ų | RDKit |
| 555.82 Ų | RDKit | |
| LogP | -7.583400000000049 | RDKit |
| -7.5834 | RDKit | |
| Molar Refractivity | 332.8736000000003 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9697 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 1448.7035006639994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1449.59 g/mol. Edit any field — others recompute live.
