(5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

C18H28O3 — CID 162915768

IUPAC(5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12C[C@@H](O)C[C@@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@@H]3[C@H]1[C@H](O)C2
InChIInChI=1S/C18H28O3/c1-18-8-12(20)7-15(18)14-4-2-10-6-11(19)3-5-13(10)17(14)16(21)9-18/h10,12-17,20-21H,2-9H2,1H3/t10-,12-,13-,14-,15+,16+,17+,18-/m0/s1
InChIKeyCXNZCFVPMJZWJF-QALPSOFBSA-N
MW292.42 g/mol
LogP2.54
Rot. Bonds

About (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

(5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 162915768) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID162915768
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12C[C@@H](O)C[C@@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@@H]3[C@H]1[C@H](O)C2
InChIInChI=1S/C18H28O3/c1-18-8-12(20)7-15(18)14-4-2-10-6-11(19)3-5-13(10)17(14)16(21)9-18/h10,12-17,20-21H,2-9H2,1H3/t10-,12-,13-,14-,15+,16+,17+,18-/m0/s1
InChIKeyCXNZCFVPMJZWJF-QALPSOFBSA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8S,9S,10S,11R,13S,14S,16S)-11,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162989901
(5S,8S,9R,10S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10319182
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
(5S,8S,9S,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 99574175
(5S,8R,9R,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 125028185
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
2,4,5,6,7,8,9,10,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 90303644
(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one
CID 118900391
(8S,9R,10S,13R,14S)-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 57251518
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one
CID 142146851

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 162915768) is (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@]12C[C@@H](O)C[C@@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@@H]3[C@H]1[C@H](O)C2.
What is the InChIKey of (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CXNZCFVPMJZWJF-QALPSOFBSA-N. The full InChI is InChI=1S/C18H28O3/c1-18-8-12(20)7-15(18)14-4-2-10-6-11(19)3-5-13(10)17(14)16(21)9-18/h10,12-17,20-21H,2-9H2,1H3/t10-,12-,13-,14-,15+,16+,17+,18-/m0/s1.
What are the key properties of (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 292.42 g/mol, XLogP of 2.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R,10S,11R,13S,14R,16S)-11,16-dihydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162915768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).