(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

C21H34O4 — CID 163100814

IUPAC(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
SMILESCC[C@H]1C(=O)C[C@@H]2[C@@H]3CC[C@@H]4[C@@H](O)[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H34O4/c1-4-12-16(22)9-15-11-5-6-14-18(24)19(25)17(23)10-21(14,3)13(11)7-8-20(12,15)2/h11-15,17-19,23-25H,4-10H2,1-3H3/t11-,12+,13-,14-,15-,17-,18-,19-,20-,21-/m1/s1
InChIKeyJHBBZIAPXDEPET-BZRSVHNHSA-N
MW350.50 g/mol
LogP2.54
Rot. Bonds1

About (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

(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 (PubChem CID 163100814) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163100814
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(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
SMILESCC[C@H]1C(=O)C[C@@H]2[C@@H]3CC[C@@H]4[C@@H](O)[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H34O4/c1-4-12-16(22)9-15-11-5-6-14-18(24)19(25)17(23)10-21(14,3)13(11)7-8-20(12,15)2/h11-15,17-19,23-25H,4-10H2,1-3H3/t11-,12+,13-,14-,15-,17-,18-,19-,20-,21-/m1/s1
InChIKeyJHBBZIAPXDEPET-BZRSVHNHSA-N
XLogP2.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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,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
17-ethyl-3-hydroxy-2-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162902169
[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 162820329
(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione
CID 10806504
[(2S,3R,5R,8R,9R,10S,13R,14S,17S)-2-acetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162820766
(1R,2S,5S,6R,9R,10R,13S,15R,16S)-6-ethyl-15,16-dihydroxy-5-methyl-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecan-7-one
CID 51693344
methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
CID 162853643
(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
(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
(3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 90344374

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1C(=O)C[C@@H]2[C@@H]3CC[C@@H]4[C@@H](O)[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is JHBBZIAPXDEPET-BZRSVHNHSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-12-16(22)9-15-11-5-6-14-18(24)19(25)17(23)10-21(14,3)13(11)7-8-20(12,15)2/h11-15,17-19,23-25H,4-10H2,1-3H3/t11-,12+,13-,14-,15-,17-,18-,19-,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.50 g/mol, XLogP of 2.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163100814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).