(8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C28H31NO2 — CID 118713658

IUPAC(8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccc4cnccc34)CC[C@@H]12
InChIInChI=1S/C28H31NO2/c1-28-12-10-20-22(7-6-17-14-26(30)27(31-2)15-23(17)20)25(28)9-8-24(28)21-5-3-4-18-16-29-13-11-19(18)21/h3-5,11,13-16,20,22,24-25,30H,6-10,12H2,1-2H3/t20-,22+,24+,25-,28+/m0/s1
InChIKeyNTVVOHVKYUDUMB-AGATZJSKSA-N
MW413.56 g/mol
LogP6.59
Rot. Bonds2

About (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 118713658) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID118713658
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name(8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccc4cnccc34)CC[C@@H]12
InChIInChI=1S/C28H31NO2/c1-28-12-10-20-22(7-6-17-14-26(30)27(31-2)15-23(17)20)25(28)9-8-24(28)21-5-3-4-18-16-29-13-11-19(18)21/h3-5,11,13-16,20,22,24-25,30H,6-10,12H2,1-2H3/t20-,22+,24+,25-,28+/m0/s1
InChIKeyNTVVOHVKYUDUMB-AGATZJSKSA-N
XLogP6.59
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 118713658) is (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccc4cnccc34)CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is NTVVOHVKYUDUMB-AGATZJSKSA-N. The full InChI is InChI=1S/C28H31NO2/c1-28-12-10-20-22(7-6-17-14-26(30)27(31-2)15-23(17)20)25(28)9-8-24(28)21-5-3-4-18-16-29-13-11-19(18)21/h3-5,11,13-16,20,22,24-25,30H,6-10,12H2,1-2H3/t20-,22+,24+,25-,28+/m0/s1.
What are the key properties of (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 413.56 g/mol, XLogP of 6.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118713658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).