(3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H35NO — CID 138453479

IUPAC(3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4ccncc4c3)=CC[C@@H]12
InChIInChI=1S/C28H35NO/c1-27-12-9-22(30)16-21(27)5-6-23-25-8-7-24(28(25,2)13-10-26(23)27)19-4-3-18-11-14-29-17-20(18)15-19/h3-4,7,11,14-15,17,21-23,25-26,30H,5-6,8-10,12-13,16H2,1-2H3/t21-,22-,23-,25-,26-,27-,28+/m0/s1
InChIKeyVJULIXKPYBIXJW-XGIAQDQTSA-N
MW401.59 g/mol
LogP6.63
Rot. Bonds1

About (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 138453479) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID138453479
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name(3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4ccncc4c3)=CC[C@@H]12
InChIInChI=1S/C28H35NO/c1-27-12-9-22(30)16-21(27)5-6-23-25-8-7-24(28(25,2)13-10-26(23)27)19-4-3-18-11-14-29-17-20(18)15-19/h3-4,7,11,14-15,17,21-23,25-26,30H,5-6,8-10,12-13,16H2,1-2H3/t21-,22-,23-,25-,26-,27-,28+/m0/s1
InChIKeyVJULIXKPYBIXJW-XGIAQDQTSA-N
XLogP6.63
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 138453479) is (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4ccncc4c3)=CC[C@@H]12.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is VJULIXKPYBIXJW-XGIAQDQTSA-N. The full InChI is InChI=1S/C28H35NO/c1-27-12-9-22(30)16-21(27)5-6-23-25-8-7-24(28(25,2)13-10-26(23)27)19-4-3-18-11-14-29-17-20(18)15-19/h3-4,7,11,14-15,17,21-23,25-26,30H,5-6,8-10,12-13,16H2,1-2H3/t21-,22-,23-,25-,26-,27-,28+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 401.59 g/mol, XLogP of 6.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 138453479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).