(3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

C24H36N2O2 — CID 124906293

IUPAC(3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cn1
InChIInChI=1S/C24H36N2O2/c1-23-8-6-18(27)12-17(23)4-5-19-20(23)7-9-24(2)21(19)11-16(22(24)28)10-15-13-25-26(3)14-15/h10,13-14,17-22,27-28H,4-9,11-12H2,1-3H3/b16-10-/t17-,18-,19-,20+,21+,22+,23-,24-/m0/s1
InChIKeyRIGYQZYGTOVKFZ-MCFYHJNESA-N
MW384.56 g/mol
LogP4.18
Rot. Bonds1

About (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 124906293) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID124906293
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name(3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cn1
InChIInChI=1S/C24H36N2O2/c1-23-8-6-18(27)12-17(23)4-5-19-20(23)7-9-24(2)21(19)11-16(22(24)28)10-15-13-25-26(3)14-15/h10,13-14,17-22,27-28H,4-9,11-12H2,1-3H3/b16-10-/t17-,18-,19-,20+,21+,22+,23-,24-/m0/s1
InChIKeyRIGYQZYGTOVKFZ-MCFYHJNESA-N
XLogP4.18
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,5S,8S,9R,10S,13S,14R,16E,17R)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124902949
(3S,5S,8S,9R,10S,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897247
(16E)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6210867
(5R,8S,9R,10S,13S,14R,16E,17R)-16-[(1-ethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124868856
(5S,8R,9S,10S,13S,14S,16Z,17R)-16-[(1-ethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567021
(3R,5R,8R,9S,10S,13S,14S,16E,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99567090
(3S,5S,8S,9R,10S,13R,14R,16Z,17R)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897280
(3S,5S,8S,9R,10S,13R,14R,16Z,17S)-16-[(2,3-dichlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124903024
(16E)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 42647861
(3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99728197
16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 4508399
(3R,5S,8R,9S,10S,13S,14S,16Z)-16-[(1-ethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567008

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 124906293) is (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is Cn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cn1.
What is the InChIKey of (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RIGYQZYGTOVKFZ-MCFYHJNESA-N. The full InChI is InChI=1S/C24H36N2O2/c1-23-8-6-18(27)12-17(23)4-5-19-20(23)7-9-24(2)21(19)11-16(22(24)28)10-15-13-25-26(3)14-15/h10,13-14,17-22,27-28H,4-9,11-12H2,1-3H3/b16-10-/t17-,18-,19-,20+,21+,22+,23-,24-/m0/s1.
What are the key properties of (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 384.56 g/mol, XLogP of 4.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 124906293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).