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Molecule
Siamenoside I
CAS: 126105-12-2 · C54H92O24
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126105-12-2
- Molecular Formula
- C54H92O24
- Molecular Mass
- 1125.31 g/mol
Identifiers
CAS Registry Number
126105-12-2
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](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChI Key
XJIPREFALCDWRQ-UYQGGQRHSA-N
InChI
InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1
Names and Synonyms
- Siamenoside I Common Name
- β-D-Glucopyranoside, (3β,9β,10α,11α,24R)-3-(β-D-glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]- Synonym
- (3β,9β,10α,11α,24R)-3-(β-D-Glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]-β-D-glucopyranoside Synonym
- Siamenoside I Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1125.31 g/mol | CAS Common Chemistry |
| 1125.3059999999996 g/mol | RDKit | |
| 1125.306 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC2OC(OC(CCC(C)C3CCC4(C)C5CC=C6C(CCC(OC7OC(CO)C(O)C(O)C7O)C6(C)C)C5(C)C(O)CC34C)C(O)(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XJIPREFALCDWRQ-UYQGGQRHSA-N | CAS Common Chemistry |
| Name | Siamenoside I | CAS Common Chemistry |
| Heavy Atom Count | 78 | RDKit |
| Hydrogen Bond Acceptors | 24 | RDKit |
| Hydrogen Bond Donors | 16 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 397.5200000000001 Ų | RDKit |
| 397.52 Ų | RDKit | |
| LogP | -3.2317999999999776 | RDKit |
| -3.2318 | RDKit | |
| Molar Refractivity | 267.6067999999994 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.963 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 1124.5978538240001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 1125.31 g/mol. Edit any field — others recompute live.
