(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

C28H38O3 — CID 22865413

IUPAC(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESC=CCO[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@](O)(c5ccccc5)CC[C@]34O)[C@@]2(C)CC1
InChIInChI=1S/C28H38O3/c1-4-18-31-22-12-14-25(2)21(19-22)10-11-24-23(25)13-15-26(3)27(29,16-17-28(24,26)30)20-8-6-5-7-9-20/h4-9,19,22-24,29-30H,1,10-18H2,2-3H3/t22-,23-,24+,25-,26+,27-,28-/m0/s1
InChIKeySLKCQOAUEJKNAF-VNKLLESCSA-N
MW422.61 g/mol
LogP5.52
Rot. Bonds4

About (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (PubChem CID 22865413) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
PubChem CID22865413
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESC=CCO[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@](O)(c5ccccc5)CC[C@]34O)[C@@]2(C)CC1
InChIInChI=1S/C28H38O3/c1-4-18-31-22-12-14-25(2)21(19-22)10-11-24-23(25)13-15-26(3)27(29,16-17-28(24,26)30)20-8-6-5-7-9-20/h4-9,19,22-24,29-30H,1,10-18H2,2-3H3/t22-,23-,24+,25-,26+,27-,28-/m0/s1
InChIKeySLKCQOAUEJKNAF-VNKLLESCSA-N
XLogP5.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol with MolForge

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Related Compounds

(8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67640041
(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67639800
(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67640265
(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 57159766
(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67639896
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67639850
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 57202293
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67640394
4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57032728
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 138469292
7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 10459540
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 87370308

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (CID 22865413) is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is C=CCO[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@](O)(c5ccccc5)CC[C@]34O)[C@@]2(C)CC1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The InChIKey is SLKCQOAUEJKNAF-VNKLLESCSA-N. The full InChI is InChI=1S/C28H38O3/c1-4-18-31-22-12-14-25(2)21(19-22)10-11-24-23(25)13-15-26(3)27(29,16-17-28(24,26)30)20-8-6-5-7-9-20/h4-9,19,22-24,29-30H,1,10-18H2,2-3H3/t22-,23-,24+,25-,26+,27-,28-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol has a molecular weight of 422.61 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is sourced from PubChem (CID 22865413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).