(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C24H36N2O2S — CID 99568857

IUPAC(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCn1ccnc1SC[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H36N2O2S/c1-22-9-6-17(27)14-16(22)4-5-18-19(22)7-10-23(2)20(18)8-11-24(23,28)15-29-21-25-12-13-26(21)3/h4,12-13,17-20,27-28H,5-11,14-15H2,1-3H3/t17-,18+,19-,20-,22-,23-,24+/m0/s1
InChIKeyRNFUORZCJMHGLE-FSSNKTKLSA-N
MW416.63 g/mol
LogP4.57
Rot. Bonds3

About (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 99568857) has the molecular formula C24H36N2O2S and a molecular weight of 416.63 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID99568857
Molecular FormulaC24H36N2O2S
Molecular Weight416.63 g/mol
Exact Mass416.25
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCn1ccnc1SC[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H36N2O2S/c1-22-9-6-17(27)14-16(22)4-5-18-19(22)7-10-23(2)20(18)8-11-24(23,28)15-29-21-25-12-13-26(21)3/h4,12-13,17-20,27-28H,5-11,14-15H2,1-3H3/t17-,18+,19-,20-,22-,23-,24+/m0/s1
InChIKeyRNFUORZCJMHGLE-FSSNKTKLSA-N
XLogP4.57
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(10R,13S,17R)-3-methoxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 23932327
(17R)-10,13-dimethyl-17-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2748224
(3S,8R,9S,10R,13S,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 95560723
3-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 88774888
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[2-(methylamino)ethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70600779
(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
17-hydroxy-2,10,13-trimethyl-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 3776413
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 99568857) is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is Cn1ccnc1SC[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RNFUORZCJMHGLE-FSSNKTKLSA-N. The full InChI is InChI=1S/C24H36N2O2S/c1-22-9-6-17(27)14-16(22)4-5-18-19(22)7-10-23(2)20(18)8-11-24(23,28)15-29-21-25-12-13-26(21)3/h4,12-13,17-20,27-28H,5-11,14-15H2,1-3H3/t17-,18+,19-,20-,22-,23-,24+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 416.63 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 99568857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).