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

C21H31ClO — CID 99566153

IUPAC(5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CCl
InChIInChI=1S/C21H31ClO/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20,23)13-14-22/h15-18,23H,3-12H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1
InChIKeyWJYFACPYOCRQPX-GCOKGBOCSA-N
MW334.93 g/mol
LogP5.35
Rot. Bonds

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

(5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 99566153) has the molecular formula C21H31ClO and a molecular weight of 334.93 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID99566153
Molecular FormulaC21H31ClO
Molecular Weight334.93 g/mol
Exact Mass334.21
IUPAC Name(5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CCl
InChIInChI=1S/C21H31ClO/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20,23)13-14-22/h15-18,23H,3-12H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1
InChIKeyWJYFACPYOCRQPX-GCOKGBOCSA-N
XLogP5.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.93
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(5R,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566152
(5S,8S,9R,10S,13S,14R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124768831
(5R,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 124903162
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794
(5S,8R,9S,10S,13S,14S,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566191
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
17-(2-chloroethynyl)-17-hydroxy-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 5105189
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 155640298
(8R,10S,13S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 165146159
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(5R,8R,9S,10S,13R,14R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 125027733

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 99566153) is (5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CCl.
What is the InChIKey of (5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is WJYFACPYOCRQPX-GCOKGBOCSA-N. The full InChI is InChI=1S/C21H31ClO/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20,23)13-14-22/h15-18,23H,3-12H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 334.93 g/mol, XLogP of 5.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 99566153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).