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Molecule
Ansamitocin P 3
CAS: 66584-72-3 · C32H43ClN2O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66584-72-3
- Molecular Formula
- C32H43ClN2O9
- Molecular Mass
- 635.15 g/mol
Identifiers
CAS Registry Number
66584-72-3
SMILES
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(N=C(O)O1)[C@H](OC)/C=C/C=C(C)C2
InChI Key
OPQNCARIZFLNLF-JBHFWYGFSA-N
InChI
InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1
Names and Synonyms
- Ansamitocin P 3 Synonym
- Maytansine, 2′-de(acetylmethylamino)-2′-methyl- Synonym
- 4,24-Dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosane, maytansine deriv. Synonym
- 2′-De(acetylmethylamino)-2′-methylmaytansine Synonym
- Maytansinol isobutyrate Synonym
- Ansamitocin P 3 Synonym
- Antibiotic C 15003P3 Synonym
- Ansamitosin P 3 Synonym
- NSC 292222 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 635.15 g/mol | CAS Common Chemistry |
| 635.1540000000002 g/mol | RDKit | |
| 635.154 g/mol | RDKit | |
| 635.151 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2CC(O)(N1)C(OC)C=CC=C(C)CC3=CC(OC)=C(Cl)C(=C3)N(C(=O)CC(OC(=O)C(C)C)C4(OC4C2C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OPQNCARIZFLNLF-JBHFWYGFSA-N | CAS Common Chemistry |
| Melting Point | 190-192 °C | CAS Common Chemistry |
| Name | Ansamitocin P 3 | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 139.64999999999998 Ų | RDKit |
| 139.65 Ų | RDKit | |
| 136.12 Ų | chempirical lib | |
| LogP | 4.528000000000004 | RDKit |
| 4.528 | RDKit | |
| Molar Refractivity | 165.09259999999963 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5938 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 634.2657086359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 635.15 g/mol. Edit any field — others recompute live.
