Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate
C32H47NO6 — CID 155941604
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC[C@@H](C)[C@H]2CCC3C4C(O)CC5C[C@H](O)CC[C@]5(C)C4C[C@H](O)[C@@]32C)c1
InChIInChI=1S/C32H47NO6/c1-18(8-11-28(37)33-21-7-5-6-19(14-21)30(38)39-4)23-9-10-24-29-25(17-27(36)32(23,24)3)31(2)13-12-22(34)15-20(31)16-26(29)35/h5-7,14,18,20,22-27,29,34-36H,8-13,15-17H2,1-4H3,(H,33,37)/t18-,20?,22-,23-,24?,25?,26?,27+,29?,31+,32-/m1/s1
InChIKeyFBWZFXAYMSCOOH-PTDDEEEJSA-N
MW541.73 g/mol
LogP4.79
Rot. Bonds6
About Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate
Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate (PubChem CID 155941604) has the molecular formula C32H47NO6 and a molecular weight of 541.73 g/mol. Its IUPAC name is methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate.
Molecular Properties
| Compound Name | Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate |
|---|---|
| PubChem CID | 155941604 |
| Molecular Formula | C32H47NO6 |
| Molecular Weight | 541.73 g/mol |
| Exact Mass | 541.34 |
| IUPAC Name | methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate |
| SMILES | COC(=O)c1cccc(NC(=O)CC[C@@H](C)[C@H]2CCC3C4C(O)CC5C[C@H](O)CC[C@]5(C)C4C[C@H](O)[C@@]32C)c1 |
| InChI | InChI=1S/C32H47NO6/c1-18(8-11-28(37)33-21-7-5-6-19(14-21)30(38)39-4)23-9-10-24-29-25(17-27(36)32(23,24)3)31(2)13-12-22(34)15-20(31)16-26(29)35/h5-7,14,18,20,22-27,29,34-36H,8-13,15-17H2,1-4H3,(H,33,37)/t18-,20?,22-,23-,24?,25?,26?,27+,29?,31+,32-/m1/s1 |
| InChIKey | FBWZFXAYMSCOOH-PTDDEEEJSA-N |
| XLogP | 4.79 |
| TPSA | 116.09 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 39 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 541.73 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate?
The IUPAC name of Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate (CID 155941604) is methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate.
What is the SMILES notation for Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate?
The canonical SMILES for Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC[C@@H](C)[C@H]2CCC3C4C(O)CC5C[C@H](O)CC[C@]5(C)C4C[C@H](O)[C@@]32C)c1.
What is the InChIKey of Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate?
The InChIKey is FBWZFXAYMSCOOH-PTDDEEEJSA-N. The full InChI is InChI=1S/C32H47NO6/c1-18(8-11-28(37)33-21-7-5-6-19(14-21)30(38)39-4)23-9-10-24-29-25(17-27(36)32(23,24)3)31(2)13-12-22(34)15-20(31)16-26(29)35/h5-7,14,18,20,22-27,29,34-36H,8-13,15-17H2,1-4H3,(H,33,37)/t18-,20?,22-,23-,24?,25?,26?,27+,29?,31+,32-/m1/s1.
What are the key properties of Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate?
Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate has a molecular weight of 541.73 g/mol, XLogP of 4.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoate is sourced from PubChem (CID 155941604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 155941604 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.