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

C22H32N2O — CID 57316346

IUPAC(8S,9R,10R,13S,14S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ncc[nH]3)CC[C@@H]12
InChIInChI=1S/C22H32N2O/c1-21-9-7-15(25)13-14(21)3-4-16-17-5-6-19(20-23-11-12-24-20)22(17,2)10-8-18(16)21/h3,11-12,15-19,25H,4-10,13H2,1-2H3,(H,23,24)/t15?,16-,17-,18+,19?,21-,22-/m0/s1
InChIKeyKSFRRPAHIDJCHM-PPHTUILISA-N
MW340.51 g/mol
LogP4.82
Rot. Bonds1

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

(8S,9R,10R,13S,14S)-17-(1H-imidazol-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 57316346) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-17-(1H-imidazol-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(8S,9R,10R,13S,14S)-17-(1H-imidazol-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 CID57316346
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name(8S,9R,10R,13S,14S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ncc[nH]3)CC[C@@H]12
InChIInChI=1S/C22H32N2O/c1-21-9-7-15(25)13-14(21)3-4-16-17-5-6-19(20-23-11-12-24-20)22(17,2)10-8-18(16)21/h3,11-12,15-19,25H,4-10,13H2,1-2H3,(H,23,24)/t15?,16-,17-,18+,19?,21-,22-/m0/s1
InChIKeyKSFRRPAHIDJCHM-PPHTUILISA-N
XLogP4.82
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,13S,14S)-17-(1H-imidazol-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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Related Compounds

(3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91016483
(3S,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 161161685
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3S,10R,13S,17S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934003
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(3-methyldiaziridin-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10782682
[(1S)-1-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11924034
17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 50852018

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-17-(1H-imidazol-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 (8S,9R,10R,13S,14S)-17-(1H-imidazol-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 57316346) is (8S,9R,10R,13S,14S)-17-(1H-imidazol-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 (8S,9R,10R,13S,14S)-17-(1H-imidazol-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 (8S,9R,10R,13S,14S)-17-(1H-imidazol-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 C[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ncc[nH]3)CC[C@@H]12.
What is the InChIKey of (8S,9R,10R,13S,14S)-17-(1H-imidazol-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 KSFRRPAHIDJCHM-PPHTUILISA-N. The full InChI is InChI=1S/C22H32N2O/c1-21-9-7-15(25)13-14(21)3-4-16-17-5-6-19(20-23-11-12-24-20)22(17,2)10-8-18(16)21/h3,11-12,15-19,25H,4-10,13H2,1-2H3,(H,23,24)/t15?,16-,17-,18+,19?,21-,22-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8S,9R,10R,13S,14S)-17-(1H-imidazol-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 340.51 g/mol, XLogP of 4.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-17-(1H-imidazol-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 57316346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).