(8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

C28H29NO2 — CID 118713650

IUPAC(8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc4ccccc34)=CC[C@@H]12
InChIInChI=1S/C28H29NO2/c1-28-12-11-20-21(8-7-17-13-26(30)27(31-2)14-22(17)20)24(28)9-10-25(28)23-16-29-15-18-5-3-4-6-19(18)23/h3-6,10,13-16,20-21,24,30H,7-9,11-12H2,1-2H3/t20-,21+,24-,28-/m0/s1
InChIKeyGAGPFOMCVBTNFU-DDDPIEGRSA-N
MW411.55 g/mol
LogP6.50
Rot. Bonds2

About (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 118713650) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
PubChem CID118713650
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name(8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc4ccccc34)=CC[C@@H]12
InChIInChI=1S/C28H29NO2/c1-28-12-11-20-21(8-7-17-13-26(30)27(31-2)14-22(17)20)24(28)9-10-25(28)23-16-29-15-18-5-3-4-6-19(18)23/h3-6,10,13-16,20-21,24,30H,7-9,11-12H2,1-2H3/t20-,21+,24-,28-/m0/s1
InChIKeyGAGPFOMCVBTNFU-DDDPIEGRSA-N
XLogP6.50
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (CID 118713650) is (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc4ccccc34)=CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is GAGPFOMCVBTNFU-DDDPIEGRSA-N. The full InChI is InChI=1S/C28H29NO2/c1-28-12-11-20-21(8-7-17-13-26(30)27(31-2)14-22(17)20)24(28)9-10-25(28)23-16-29-15-18-5-3-4-6-19(18)23/h3-6,10,13-16,20-21,24,30H,7-9,11-12H2,1-2H3/t20-,21+,24-,28-/m0/s1.
What are the key properties of (8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 411.55 g/mol, XLogP of 6.50, 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)-17-isoquinolin-4-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118713650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).