(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

C21H32O4 — CID 67202973

IUPAC(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
SMILESC[C@@H](O)[C@@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C
InChIInChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h4-5,12,14,16-18,22-25H,6-11H2,1-3H3/t12-,14+,16+,17-,18+,19-,20+,21+/m1/s1
InChIKeyLYEXUULFEXSQPW-ZTKKWTLLSA-N
MW348.48 g/mol
LogP2.31
Rot. Bonds1

About (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

(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 (PubChem CID 67202973) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67202973
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(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
SMILESC[C@@H](O)[C@@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C
InChIInChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h4-5,12,14,16-18,22-25H,6-11H2,1-3H3/t12-,14+,16+,17-,18+,19-,20+,21+/m1/s1
InChIKeyLYEXUULFEXSQPW-ZTKKWTLLSA-N
XLogP2.31
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
2-hydroxy-1-[(3S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 67202119
(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
(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
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
(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
(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
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
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
(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
(3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol
CID 162940540
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C.
What is the InChIKey of (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?
The InChIKey is LYEXUULFEXSQPW-ZTKKWTLLSA-N. The full InChI is InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h4-5,12,14,16-18,22-25H,6-11H2,1-3H3/t12-,14+,16+,17-,18+,19-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.48 g/mol, XLogP of 2.31, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67202973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).