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

C23H34N2OS — CID 45155759

IUPAC(10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCn1ccnc1SC1CC2C3CCC4CCCC[C@]4(C)C3CC[C@]2(C)C1=O
InChIInChI=1S/C23H34N2OS/c1-22-10-5-4-6-15(22)7-8-16-17(22)9-11-23(2)18(16)14-19(20(23)26)27-21-24-12-13-25(21)3/h12-13,15-19H,4-11,14H2,1-3H3/t15?,16?,17?,18?,19?,22-,23-/m0/s1
InChIKeyPHRHHWODCHHSQV-VYXMTPKESA-N
MW386.61 g/mol
LogP5.49
Rot. Bonds2

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

(10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 45155759) has the molecular formula C23H34N2OS and a molecular weight of 386.61 g/mol. Its IUPAC name is (10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID45155759
Molecular FormulaC23H34N2OS
Molecular Weight386.61 g/mol
Exact Mass386.24
IUPAC Name(10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCn1ccnc1SC1CC2C3CCC4CCCC[C@]4(C)C3CC[C@]2(C)C1=O
InChIInChI=1S/C23H34N2OS/c1-22-10-5-4-6-15(22)7-8-16-17(22)9-11-23(2)18(16)14-19(20(23)26)27-21-24-12-13-25(21)3/h12-13,15-19H,4-11,14H2,1-3H3/t15?,16?,17?,18?,19?,22-,23-/m0/s1
InChIKeyPHRHHWODCHHSQV-VYXMTPKESA-N
XLogP5.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 99598606
(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,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69269794
(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
(5S,8R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163069795
(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163069794
(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125027877
(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
10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71834214
(16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 75124125
[(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate
CID 45043600
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 45155759) is (10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is Cn1ccnc1SC1CC2C3CCC4CCCC[C@]4(C)C3CC[C@]2(C)C1=O.
What is the InChIKey of (10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is PHRHHWODCHHSQV-VYXMTPKESA-N. The full InChI is InChI=1S/C23H34N2OS/c1-22-10-5-4-6-15(22)7-8-16-17(22)9-11-23(2)18(16)14-19(20(23)26)27-21-24-12-13-25(21)3/h12-13,15-19H,4-11,14H2,1-3H3/t15?,16?,17?,18?,19?,22-,23-/m0/s1.
What are the key properties of (10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 386.61 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 45155759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).