(4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide
C33H51NO6 — CID 155532462
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide
SMILESCOc1cc(CNC(=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)cc(OC)c1
InChIInChI=1S/C33H51NO6/c1-19(6-9-30(38)34-18-20-12-23(39-4)16-24(13-20)40-5)25-7-8-26-31-27(17-29(37)33(25,26)3)32(2)11-10-22(35)14-21(32)15-28(31)36/h12-13,16,19,21-22,25-29,31,35-37H,6-11,14-15,17-18H2,1-5H3,(H,34,38)/t19-,21+,22-,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1
InChIKeyRYFAAPMHGNWNFW-PCJYRZQPSA-N
MW557.77 g/mol
LogP4.70
Rot. Bonds8
About (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide
(4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide (PubChem CID 155532462) has the molecular formula C33H51NO6 and a molecular weight of 557.77 g/mol. Its IUPAC name is (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide.
Molecular Properties
| Compound Name | (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide |
|---|---|
| PubChem CID | 155532462 |
| Molecular Formula | C33H51NO6 |
| Molecular Weight | 557.77 g/mol |
| Exact Mass | 557.37 |
| IUPAC Name | (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide |
| SMILES | COc1cc(CNC(=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)cc(OC)c1 |
| InChI | InChI=1S/C33H51NO6/c1-19(6-9-30(38)34-18-20-12-23(39-4)16-24(13-20)40-5)25-7-8-26-31-27(17-29(37)33(25,26)3)32(2)11-10-22(35)14-21(32)15-28(31)36/h12-13,16,19,21-22,25-29,31,35-37H,6-11,14-15,17-18H2,1-5H3,(H,34,38)/t19-,21+,22-,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1 |
| InChIKey | RYFAAPMHGNWNFW-PCJYRZQPSA-N |
| XLogP | 4.70 |
| TPSA | 108.25 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 557.77 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide?
The IUPAC name of (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide (CID 155532462) is (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide.
What is the SMILES notation for (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide?
The canonical SMILES for (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide is COc1cc(CNC(=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)cc(OC)c1.
What is the InChIKey of (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide?
The InChIKey is RYFAAPMHGNWNFW-PCJYRZQPSA-N. The full InChI is InChI=1S/C33H51NO6/c1-19(6-9-30(38)34-18-20-12-23(39-4)16-24(13-20)40-5)25-7-8-26-31-27(17-29(37)33(25,26)3)32(2)11-10-22(35)14-21(32)15-28(31)36/h12-13,16,19,21-22,25-29,31,35-37H,6-11,14-15,17-18H2,1-5H3,(H,34,38)/t19-,21+,22-,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1.
What are the key properties of (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide?
(4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide has a molecular weight of 557.77 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(3,5-dimethoxyphenyl)methyl]-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]pentanamide is sourced from PubChem (CID 155532462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155532462 — identifiers, structure, computed properties (public domain)
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