Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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
C33H49NO6 — CID 155562980
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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
SMILESCCOC(=O)c1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
InChIInChI=1S/C33H49NO6/c1-5-40-31(39)20-7-9-22(10-8-20)34-29(38)13-6-19(2)24-11-12-25-30-26(18-28(37)33(24,25)4)32(3)15-14-23(35)16-21(32)17-27(30)36/h7-10,19,21,23-28,30,35-37H,5-6,11-18H2,1-4H3,(H,34,38)/t19-,21+,23-,24-,25+,26+,27-,28+,30+,32+,33-/m1/s1
InChIKeyITCMUXVJZUUONZ-YHVVQYQXSA-N
MW555.76 g/mol
LogP5.18
Rot. Bonds7
About Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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
Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 155562980) has the molecular formula C33H49NO6 and a molecular weight of 555.76 g/mol. Its IUPAC name is ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 | Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 | 155562980 |
| Molecular Formula | C33H49NO6 |
| Molecular Weight | 555.76 g/mol |
| Exact Mass | 555.36 |
| IUPAC Name | ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 | CCOC(=O)c1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1 |
| InChI | InChI=1S/C33H49NO6/c1-5-40-31(39)20-7-9-22(10-8-20)34-29(38)13-6-19(2)24-11-12-25-30-26(18-28(37)33(24,25)4)32(3)15-14-23(35)16-21(32)17-27(30)36/h7-10,19,21,23-28,30,35-37H,5-6,11-18H2,1-4H3,(H,34,38)/t19-,21+,23-,24-,25+,26+,27-,28+,30+,32+,33-/m1/s1 |
| InChIKey | ITCMUXVJZUUONZ-YHVVQYQXSA-N |
| XLogP | 5.18 |
| TPSA | 116.09 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 555.76 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 155562980) is ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 CCOC(=O)c1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1.
What is the InChIKey of Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 ITCMUXVJZUUONZ-YHVVQYQXSA-N. The full InChI is InChI=1S/C33H49NO6/c1-5-40-31(39)20-7-9-22(10-8-20)34-29(38)13-6-19(2)24-11-12-25-30-26(18-28(37)33(24,25)4)32(3)15-14-23(35)16-21(32)17-27(30)36/h7-10,19,21,23-28,30,35-37H,5-6,11-18H2,1-4H3,(H,34,38)/t19-,21+,23-,24-,25+,26+,27-,28+,30+,32+,33-/m1/s1.
What are the key properties of Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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?
Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 555.76 g/mol, XLogP of 5.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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 155562980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155562980 — identifiers, structure, computed properties (public domain)
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