(8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C23H35ClO3 — CID 69349912

IUPAC(8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(O)O[C@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CCC3=CC(=O)CC(CCl)[C@]3(C)[C@H]21
InChIInChI=1S/C23H35ClO3/c1-4-20(26)27-19-12-22(2)9-5-6-18(22)17-8-7-14-10-16(25)11-15(13-24)23(14,3)21(17)19/h10,15,17-21,26H,4-9,11-13H2,1-3H3/t15?,17-,18-,19-,20?,21+,22-,23+/m0/s1
InChIKeyVENLKCDSEQMJNK-YBUVHMEESA-N
MW394.98 g/mol
LogP5.10
Rot. Bonds4

About (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 69349912) has the molecular formula C23H35ClO3 and a molecular weight of 394.98 g/mol. Its IUPAC name is (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID69349912
Molecular FormulaC23H35ClO3
Molecular Weight394.98 g/mol
Exact Mass394.23
IUPAC Name(8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(O)O[C@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CCC3=CC(=O)CC(CCl)[C@]3(C)[C@H]21
InChIInChI=1S/C23H35ClO3/c1-4-20(26)27-19-12-22(2)9-5-6-18(22)17-8-7-14-10-16(25)11-15(13-24)23(14,3)21(17)19/h10,15,17-21,26H,4-9,11-13H2,1-3H3/t15?,17-,18-,19-,20?,21+,22-,23+/m0/s1
InChIKeyVENLKCDSEQMJNK-YBUVHMEESA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.98
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(8S,9S,10R,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 69349497
(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123799041
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 56975073
17-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142108423
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
(8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57090540
(8S,9S,10R,11S,13R,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 154194507
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate
CID 175255922
(8S,9R,10R,13S,14S)-1-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 123691454

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 69349912) is (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCC(O)O[C@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CCC3=CC(=O)CC(CCl)[C@]3(C)[C@H]21.
What is the InChIKey of (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VENLKCDSEQMJNK-YBUVHMEESA-N. The full InChI is InChI=1S/C23H35ClO3/c1-4-20(26)27-19-12-22(2)9-5-6-18(22)17-8-7-14-10-16(25)11-15(13-24)23(14,3)21(17)19/h10,15,17-21,26H,4-9,11-13H2,1-3H3/t15?,17-,18-,19-,20?,21+,22-,23+/m0/s1.
What are the key properties of (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 394.98 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 69349912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).