(3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one

C18H22O3 — CID 92835953

IUPAC(3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@@H](O)c3c(ccc4c3CC[C@H](O)C4)[C@@H]1CCC2=O
InChIInChI=1S/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h2,4,11,14-15,19-20H,3,5-9H2,1H3/t11-,14-,15+,18-/m0/s1
InChIKeyMQYQFUUOVBWVKJ-MKXCTONWSA-N
MW286.37 g/mol
LogP2.43
Rot. Bonds

About (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 92835953) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID92835953
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@@H](O)c3c(ccc4c3CC[C@H](O)C4)[C@@H]1CCC2=O
InChIInChI=1S/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h2,4,11,14-15,19-20H,3,5-9H2,1H3/t11-,14-,15+,18-/m0/s1
InChIKeyMQYQFUUOVBWVKJ-MKXCTONWSA-N
XLogP2.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one (CID 92835953) is (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12C[C@@H](O)c3c(ccc4c3CC[C@H](O)C4)[C@@H]1CCC2=O.
What is the InChIKey of (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is MQYQFUUOVBWVKJ-MKXCTONWSA-N. The full InChI is InChI=1S/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h2,4,11,14-15,19-20H,3,5-9H2,1H3/t11-,14-,15+,18-/m0/s1.
What are the key properties of (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 286.37 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 92835953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).