(4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C18H26Cl2O2 — CID 125471168

IUPAC(4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(Cl)[C@@H]3CCC(=O)[C@@H]4Cl)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H26Cl2O2/c1-17-8-6-11-10(12(17)3-5-15(17)22)7-9-18(20)13(11)2-4-14(21)16(18)19/h10-13,15-16,22H,2-9H2,1H3/t10-,11+,12+,13-,15+,16+,17+,18+/m1/s1
InChIKeyWEKMAVMWJMVTHD-IHJGYEBDSA-N
MW345.31 g/mol
LogP4.15
Rot. Bonds

About (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 125471168) has the molecular formula C18H26Cl2O2 and a molecular weight of 345.31 g/mol. Its IUPAC name is (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID125471168
Molecular FormulaC18H26Cl2O2
Molecular Weight345.31 g/mol
Exact Mass344.13
IUPAC Name(4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(Cl)[C@@H]3CCC(=O)[C@@H]4Cl)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H26Cl2O2/c1-17-8-6-11-10(12(17)3-5-15(17)22)7-9-18(20)13(11)2-4-14(21)16(18)19/h10-13,15-16,22H,2-9H2,1H3/t10-,11+,12+,13-,15+,16+,17+,18+/m1/s1
InChIKeyWEKMAVMWJMVTHD-IHJGYEBDSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(3S,3aS,5aS,6R,9aR,9bS)-3-hydroxy-3a-methyl-6-(3-oxobutyl)-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 21119233
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
4,17-dihydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14299614
(8S,9S,10S,13S,14R,17S)-4-bromo-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125124419
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706

Frequently Asked Questions

What is the IUPAC name of (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 125471168) is (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CC[C@]4(Cl)[C@@H]3CCC(=O)[C@@H]4Cl)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WEKMAVMWJMVTHD-IHJGYEBDSA-N. The full InChI is InChI=1S/C18H26Cl2O2/c1-17-8-6-11-10(12(17)3-5-15(17)22)7-9-18(20)13(11)2-4-14(21)16(18)19/h10-13,15-16,22H,2-9H2,1H3/t10-,11+,12+,13-,15+,16+,17+,18+/m1/s1.
What are the key properties of (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 345.31 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 125471168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).