3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one

C24H34ClNO2S — CID 57129999

IUPAC3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(Oc3ccn(S)c(=O)c3Cl)CC[C@@H]12
InChIInChI=1S/C24H34ClNO2S/c1-23-12-4-3-5-15(23)6-7-16-17-8-9-20(24(17,2)13-10-18(16)23)28-19-11-14-26(29)22(27)21(19)25/h11,14-18,20,29H,3-10,12-13H2,1-2H3/t15?,16-,17-,18+,20?,23-,24-/m0/s1
InChIKeyYYSUQCHXGHFYJQ-YWPJORQZSA-N
MW436.06 g/mol
LogP6.37
Rot. Bonds2

About 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one

3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one (PubChem CID 57129999) has the molecular formula C24H34ClNO2S and a molecular weight of 436.06 g/mol. Its IUPAC name is 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one
PubChem CID57129999
Molecular FormulaC24H34ClNO2S
Molecular Weight436.06 g/mol
Exact Mass435.20
IUPAC Name3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(Oc3ccn(S)c(=O)c3Cl)CC[C@@H]12
InChIInChI=1S/C24H34ClNO2S/c1-23-12-4-3-5-15(23)6-7-16-17-8-9-20(24(17,2)13-10-18(16)23)28-19-11-14-26(29)22(27)21(19)25/h11,14-18,20,29H,3-10,12-13H2,1-2H3/t15?,16-,17-,18+,20?,23-,24-/m0/s1
InChIKeyYYSUQCHXGHFYJQ-YWPJORQZSA-N
XLogP6.37
TPSA31.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.06
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one with MolForge

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Related Compounds

(8R,9R,10S,13S,14S)-17-(2-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57143303
(8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57257674
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
CID 73384877
(8R,9S,10S,13S,14S,17R)-17-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 10626746
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
4-[[(5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoate
CID 11893408
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
(8R,9R,10S,13S,14S)-16-bromo-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67650259
(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 134354077
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]piperidine-2,2-diol
CID 70602207

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one?
The IUPAC name of 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one (CID 57129999) is 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one.
What is the SMILES notation for 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one?
The canonical SMILES for 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one is C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(Oc3ccn(S)c(=O)c3Cl)CC[C@@H]12.
What is the InChIKey of 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one?
The InChIKey is YYSUQCHXGHFYJQ-YWPJORQZSA-N. The full InChI is InChI=1S/C24H34ClNO2S/c1-23-12-4-3-5-15(23)6-7-16-17-8-9-20(24(17,2)13-10-18(16)23)28-19-11-14-26(29)22(27)21(19)25/h11,14-18,20,29H,3-10,12-13H2,1-2H3/t15?,16-,17-,18+,20?,23-,24-/m0/s1.
What are the key properties of 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one?
3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one has a molecular weight of 436.06 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one is sourced from PubChem (CID 57129999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).