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

C21H32O3 — CID 163016865

IUPAC(3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESC/C=C1/C(=O)C[C@@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h4,12,14-17,19,22,24H,5-11H2,1-3H3/b13-4-/t12-,14-,15+,16-,17+,19-,20-,21-/m1/s1
InChIKeyAGSIHXUUMSXXHC-KXIPMVMXSA-N
MW332.48 g/mol
LogP3.49
Rot. Bonds

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

(3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (PubChem CID 163016865) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID163016865
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESC/C=C1/C(=O)C[C@@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h4,12,14-17,19,22,24H,5-11H2,1-3H3/b13-4-/t12-,14-,15+,16-,17+,19-,20-,21-/m1/s1
InChIKeyAGSIHXUUMSXXHC-KXIPMVMXSA-N
XLogP3.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

(3S,4R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 163016862
(3S,4R,5R,8R,9S,10R,13S,14R,17Z)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 163016863
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3S,4S,5S,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162961569
(3R,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 134136838
(17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 70880847
(3S,9S,13S,14S,17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 145498725
2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 75149873
(2R,3R,4R,5S,8R,9R,10R,13S,14R,17R)-17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 163100814
17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 45360372
(3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 5321818

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The IUPAC name of (3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (CID 163016865) is (3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is C/C=C1/C(=O)C[C@@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The InChIKey is AGSIHXUUMSXXHC-KXIPMVMXSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h4,12,14-17,19,22,24H,5-11H2,1-3H3/b13-4-/t12-,14-,15+,16-,17+,19-,20-,21-/m1/s1.
What are the key properties of (3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
(3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one has a molecular weight of 332.48 g/mol, XLogP of 3.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,8R,9R,10R,13S,14R,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 163016865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).