(8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C19H25ClO — CID 125471500

IUPAC(8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1ccc(Cl)c2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C19H25ClO/c1-11-3-7-16(20)18-12(11)4-5-13-14(18)9-10-19(2)15(13)6-8-17(19)21/h3,7,13-15,17,21H,4-6,8-10H2,1-2H3/t13-,14+,15+,17+,19+/m1/s1
InChIKeyIDJMTIZMJQTEBS-BTWZCHHXSA-N
MW304.86 g/mol
LogP4.87
Rot. Bonds

About (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 125471500) has the molecular formula C19H25ClO and a molecular weight of 304.86 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID125471500
Molecular FormulaC19H25ClO
Molecular Weight304.86 g/mol
Exact Mass304.16
IUPAC Name(8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1ccc(Cl)c2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C19H25ClO/c1-11-3-7-16(20)18-12(11)4-5-13-14(18)9-10-19(2)15(13)6-8-17(19)21/h3,7,13-15,17,21H,4-6,8-10H2,1-2H3/t13-,14+,15+,17+,19+/m1/s1
InChIKeyIDJMTIZMJQTEBS-BTWZCHHXSA-N
XLogP4.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.86
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 125471500) is (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is Cc1ccc(Cl)c2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is IDJMTIZMJQTEBS-BTWZCHHXSA-N. The full InChI is InChI=1S/C19H25ClO/c1-11-3-7-16(20)18-12(11)4-5-13-14(18)9-10-19(2)15(13)6-8-17(19)21/h3,7,13-15,17,21H,4-6,8-10H2,1-2H3/t13-,14+,15+,17+,19+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 304.86 g/mol, XLogP of 4.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 125471500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).