(3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

C21H32O3 — CID 25208164

IUPAC(3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(O)[C@@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,13,15,17-18,22-24H,6-12H2,1-3H3/t13?,15-,17?,18-,19-,20-,21-/m0/s1
InChIKeyPWBFZYKSDDIRCL-VXMNWBLASA-N
MW332.48 g/mol
LogP3.34
Rot. Bonds1

About (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 25208164) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID25208164
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(O)[C@@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,13,15,17-18,22-24H,6-12H2,1-3H3/t13?,15-,17?,18-,19-,20-,21-/m0/s1
InChIKeyPWBFZYKSDDIRCL-VXMNWBLASA-N
XLogP3.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,9R,10S,11R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 67202973
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
(3S,8S,9R,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124915002
(3S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71751760
1-[(3S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 69038825
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-4-methylpentan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54331810
17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3663721
(3S,9R,10S,13R,14R,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162432390
(3R,5R,9R,10S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10449573
(9R,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69492357
(3S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67202615
(13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158674

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 25208164) is (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC(O)[C@@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PWBFZYKSDDIRCL-VXMNWBLASA-N. The full InChI is InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,13,15,17-18,22-24H,6-12H2,1-3H3/t13?,15-,17?,18-,19-,20-,21-/m0/s1.
What are the key properties of (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 332.48 g/mol, XLogP of 3.34, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 25208164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).