(3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H33NO2S — CID 11740942

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1csc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C23H33NO2S/c1-22-10-8-15(25)12-14(22)4-5-16-17-6-7-19(21-24-20(26-3)13-27-21)23(17,2)11-9-18(16)22/h4,13,15-19,25H,5-12H2,1-3H3/t15-,16-,17-,18-,19+,22-,23-/m0/s1
InChIKeyVNPGNQXUSSKBCO-FJHVXNPXSA-N
MW387.59 g/mol
LogP5.56
Rot. Bonds2

About (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11740942) has the molecular formula C23H33NO2S and a molecular weight of 387.59 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID11740942
Molecular FormulaC23H33NO2S
Molecular Weight387.59 g/mol
Exact Mass387.22
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1csc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C23H33NO2S/c1-22-10-8-15(25)12-14(22)4-5-16-17-6-7-19(21-24-20(26-3)13-27-21)23(17,2)11-9-18(16)22/h4,13,15-19,25H,5-12H2,1-3H3/t15-,16-,17-,18-,19+,22-,23-/m0/s1
InChIKeyVNPGNQXUSSKBCO-FJHVXNPXSA-N
XLogP5.56
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11740942) is (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is COc1csc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is VNPGNQXUSSKBCO-FJHVXNPXSA-N. The full InChI is InChI=1S/C23H33NO2S/c1-22-10-8-15(25)12-14(22)4-5-16-17-6-7-19(21-24-20(26-3)13-27-21)23(17,2)11-9-18(16)22/h4,13,15-19,25H,5-12H2,1-3H3/t15-,16-,17-,18-,19+,22-,23-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 387.59 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11740942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).