(3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C20H29ClO2 — CID 91294773

IUPAC(3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=CCl)C1CC[C@@H]2O
InChIInChI=1S/C20H29ClO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h2,10-11,14-18,22-23H,3-9,12H2,1H3/t14-,15?,16?,17?,18-,19-,20+/m0/s1
InChIKeyPHKKCWVLOCDAJQ-IHMSJTIWSA-N
MW336.90 g/mol
LogP4.40
Rot. Bonds1

About (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 91294773) has the molecular formula C20H29ClO2 and a molecular weight of 336.90 g/mol. Its IUPAC name is (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID91294773
Molecular FormulaC20H29ClO2
Molecular Weight336.90 g/mol
Exact Mass336.19
IUPAC Name(3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=CCl)C1CC[C@@H]2O
InChIInChI=1S/C20H29ClO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h2,10-11,14-18,22-23H,3-9,12H2,1H3/t14-,15?,16?,17?,18-,19-,20+/m0/s1
InChIKeyPHKKCWVLOCDAJQ-IHMSJTIWSA-N
XLogP4.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.90
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 69223691
(3S,8R,9S,10R,13S,14S,17S)-13-(2-chloroethenyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 86735125
(8R,9R,10S,13S,14S)-13-methyl-10-(2-methylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69497556
(10-formyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 143055341
(3S,10R,13S,17S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934003
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3S,10R,13S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 51055592

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 91294773) is (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=CCl)C1CC[C@@H]2O.
What is the InChIKey of (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PHKKCWVLOCDAJQ-IHMSJTIWSA-N. The full InChI is InChI=1S/C20H29ClO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h2,10-11,14-18,22-23H,3-9,12H2,1H3/t14-,15?,16?,17?,18-,19-,20+/m0/s1.
What are the key properties of (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 336.90 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 91294773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).