(3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

C23H32N2O2 — CID 67226065

IUPAC(3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(n4ccnc4)=C(O)C[C@H]3[C@H]12
InChIInChI=1S/C23H32N2O2/c1-14-10-15-11-16(26)4-6-22(15,2)17-5-7-23(3)18(20(14)17)12-19(27)21(23)25-9-8-24-13-25/h8-10,13-14,16-18,20,26-27H,4-7,11-12H2,1-3H3/t14-,16-,17-,18-,20+,22-,23-/m0/s1
InChIKeyWWJGJRULBYPQTF-PACFARPASA-N
MW368.52 g/mol
LogP4.79
Rot. Bonds1

About (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

(3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 67226065) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID67226065
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(n4ccnc4)=C(O)C[C@H]3[C@H]12
InChIInChI=1S/C23H32N2O2/c1-14-10-15-11-16(26)4-6-22(15,2)17-5-7-23(3)18(20(14)17)12-19(27)21(23)25-9-8-24-13-25/h8-10,13-14,16-18,20,26-27H,4-7,11-12H2,1-3H3/t14-,16-,17-,18-,20+,22-,23-/m0/s1
InChIKeyWWJGJRULBYPQTF-PACFARPASA-N
XLogP4.79
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67225242
(8S,9R,10R,13S,14S)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70622313
(3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67225412
(3S,7S,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226389
(3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224877
(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224418
17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77405377
(3R,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-4-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226054
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 67226065) is (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is C[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(n4ccnc4)=C(O)C[C@H]3[C@H]12.
What is the InChIKey of (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is WWJGJRULBYPQTF-PACFARPASA-N. The full InChI is InChI=1S/C23H32N2O2/c1-14-10-15-11-16(26)4-6-22(15,2)17-5-7-23(3)18(20(14)17)12-19(27)21(23)25-9-8-24-13-25/h8-10,13-14,16-18,20,26-27H,4-7,11-12H2,1-3H3/t14-,16-,17-,18-,20+,22-,23-/m0/s1.
What are the key properties of (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
(3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 368.52 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 67226065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).