(6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
C30H40O8 — CID 154828146
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILESCC(CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O
InChIInChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19,25,36H,8-13H2,1-7H3,(H,37,38)/t14-,15?,17-,19?,25-,28+,29+,30+/m0/s1
InChIKeyMNXGGTWKTCLFDT-NLAHBELQSA-N
MW528.64 g/mol
LogP3.52
Rot. Bonds6
About (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
(6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid (PubChem CID 154828146) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid.
Molecular Properties
| Compound Name | (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
|---|---|
| PubChem CID | 154828146 |
| Molecular Formula | C30H40O8 |
| Molecular Weight | 528.64 g/mol |
| Exact Mass | 528.27 |
| IUPAC Name | (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES | CC(CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O |
| InChI | InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19,25,36H,8-13H2,1-7H3,(H,37,38)/t14-,15?,17-,19?,25-,28+,29+,30+/m0/s1 |
| InChIKey | MNXGGTWKTCLFDT-NLAHBELQSA-N |
| XLogP | 3.52 |
| TPSA | 142.88 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 38 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 528.64 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The IUPAC name of (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid (CID 154828146) is (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The canonical SMILES for (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid is CC(CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O.
What is the InChIKey of (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The InChIKey is MNXGGTWKTCLFDT-NLAHBELQSA-N. The full InChI is InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19,25,36H,8-13H2,1-7H3,(H,37,38)/t14-,15?,17-,19?,25-,28+,29+,30+/m0/s1.
What are the key properties of (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
(6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid has a molecular weight of 528.64 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 154828146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154828146 — identifiers, structure, computed properties (public domain)
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