(2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid
C28H48O5 — CID 162827810
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid
SMILESC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)[C@@H](C)C(=O)O
InChIInChI=1S/C28H48O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyKNFSIJCTWSWAOV-GCVSTMQQSA-N
MW464.69 g/mol
LogP4.72
Rot. Bonds6
About (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid
(2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid (PubChem CID 162827810) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid.
Molecular Properties
| Compound Name | (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid |
|---|---|
| PubChem CID | 162827810 |
| Molecular Formula | C28H48O5 |
| Molecular Weight | 464.69 g/mol |
| Exact Mass | 464.35 |
| IUPAC Name | (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid |
| SMILES | C[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)[C@@H](C)C(=O)O |
| InChI | InChI=1S/C28H48O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,25+,27+,28-/m1/s1 |
| InChIKey | KNFSIJCTWSWAOV-GCVSTMQQSA-N |
| XLogP | 4.72 |
| TPSA | 97.99 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| Complexity | — |
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|---|
| MW ≤ 500 | 464.69 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Frequently Asked Questions
What is the IUPAC name of (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid?
The IUPAC name of (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid (CID 162827810) is (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid.
What is the SMILES notation for (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid?
The canonical SMILES for (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid is C[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid?
The InChIKey is KNFSIJCTWSWAOV-GCVSTMQQSA-N. The full InChI is InChI=1S/C28H48O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,25+,27+,28-/m1/s1.
What are the key properties of (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid?
(2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid has a molecular weight of 464.69 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-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]heptanoic acid is sourced from PubChem (CID 162827810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162827810 — identifiers, structure, computed properties (public domain)
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