(3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C35H51ClO — CID 99566067

IUPAC(3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C#Cc5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H51ClO/c1-24(2)7-6-8-25(3)30-15-16-31-29-14-11-27-23-35(37,20-17-26-9-12-28(36)13-10-26)22-21-33(27,4)32(29)18-19-34(30,31)5/h9-10,12-13,24-25,27,29-32,37H,6-8,11,14-16,18-19,21-23H2,1-5H3/t25-,27-,29-,30+,31-,32-,33-,34+,35-/m0/s1
InChIKeyUZJHANCKMQUQKM-HEYCQHOJSA-N
MW523.25 g/mol
LogP9.54
Rot. Bonds5

About (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 99566067) has the molecular formula C35H51ClO and a molecular weight of 523.25 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID99566067
Molecular FormulaC35H51ClO
Molecular Weight523.25 g/mol
Exact Mass522.36
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C#Cc5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H51ClO/c1-24(2)7-6-8-25(3)30-15-16-31-29-14-11-27-23-35(37,20-17-26-9-12-28(36)13-10-26)22-21-33(27,4)32(29)18-19-34(30,31)5/h9-10,12-13,24-25,27,29-32,37H,6-8,11,14-16,18-19,21-23H2,1-5H3/t25-,27-,29-,30+,31-,32-,33-,34+,35-/m0/s1
InChIKeyUZJHANCKMQUQKM-HEYCQHOJSA-N
XLogP9.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.25
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(5S,8R,9S,10S,13R,14S,17R)-3-(4-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162483817
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
2-[(5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10137380
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(methylsulfinylmethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10183329
(3R,5S,8R,9S,10S,13R,14S,17R)-3-[2-(iodoniacycloprop-2-yl)ethyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10437954
(4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 2748385
CID 10795461
CID 10795461
3-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792806
(3R,8R,9S,10S,13R,14S,17R)-3-[(1-hydroxycyclohexyl)methyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 101046434

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 99566067) is (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C#Cc5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is UZJHANCKMQUQKM-HEYCQHOJSA-N. The full InChI is InChI=1S/C35H51ClO/c1-24(2)7-6-8-25(3)30-15-16-31-29-14-11-27-23-35(37,20-17-26-9-12-28(36)13-10-26)22-21-33(27,4)32(29)18-19-34(30,31)5/h9-10,12-13,24-25,27,29-32,37H,6-8,11,14-16,18-19,21-23H2,1-5H3/t25-,27-,29-,30+,31-,32-,33-,34+,35-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 523.25 g/mol, XLogP of 9.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 99566067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).