(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione

C27H38O7 — CID 134715244

IUPAC(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
SMILESCC1(C)C2C[C@H](O)C3=C(C(=O)[C@@H](O)[C@]4(C)[C@@H]([C@@]5(C)CCC(=O)O5)CC(=O)[C@@]34C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C27H38O7/c1-23(2)14-11-13(28)19-20(24(14,3)9-7-16(23)29)21(32)22(33)26(5)15(12-17(30)27(19,26)6)25(4)10-8-18(31)34-25/h13-16,22,28-29,33H,7-12H2,1-6H3/t13-,14?,15+,16-,22+,24-,25+,26-,27-/m0/s1
InChIKeyOCCKLFZPYIWUFJ-REORPRAXSA-N
MW474.59 g/mol
LogP2.49
Rot. Bonds1

About (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione

(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione (PubChem CID 134715244) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione.

Molecular Properties

Compound Name(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
PubChem CID134715244
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
SMILESCC1(C)C2C[C@H](O)C3=C(C(=O)[C@@H](O)[C@]4(C)[C@@H]([C@@]5(C)CCC(=O)O5)CC(=O)[C@@]34C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C27H38O7/c1-23(2)14-11-13(28)19-20(24(14,3)9-7-16(23)29)21(32)22(33)26(5)15(12-17(30)27(19,26)6)25(4)10-8-18(31)34-25/h13-16,22,28-29,33H,7-12H2,1-6H3/t13-,14?,15+,16-,22+,24-,25+,26-,27-/m0/s1
InChIKeyOCCKLFZPYIWUFJ-REORPRAXSA-N
XLogP2.49
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione?
The IUPAC name of (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione (CID 134715244) is (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione.
What is the SMILES notation for (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione?
The canonical SMILES for (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione is CC1(C)C2C[C@H](O)C3=C(C(=O)[C@@H](O)[C@]4(C)[C@@H]([C@@]5(C)CCC(=O)O5)CC(=O)[C@@]34C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione?
The InChIKey is OCCKLFZPYIWUFJ-REORPRAXSA-N. The full InChI is InChI=1S/C27H38O7/c1-23(2)14-11-13(28)19-20(24(14,3)9-7-16(23)29)21(32)22(33)26(5)15(12-17(30)27(19,26)6)25(4)10-8-18(31)34-25/h13-16,22,28-29,33H,7-12H2,1-6H3/t13-,14?,15+,16-,22+,24-,25+,26-,27-/m0/s1.
What are the key properties of (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione?
(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione has a molecular weight of 474.59 g/mol, XLogP of 2.49, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione is sourced from PubChem (CID 134715244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).