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

C24H29NO2 — CID 118713655

IUPAC(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-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](c3cccnc3)CC[C@@H]12
InChIInChI=1S/C24H29NO2/c1-24-10-9-17-18(6-5-15-12-22(26)23(27-2)13-19(15)17)21(24)8-7-20(24)16-4-3-11-25-14-16/h3-4,11-14,17-18,20-21,26H,5-10H2,1-2H3/t17-,18+,20+,21-,24+/m0/s1
InChIKeyKXVWLNBWHKYEAM-QBUXITHQSA-N
MW363.50 g/mol
LogP5.44
Rot. Bonds2

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

(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 118713655) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID118713655
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-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](c3cccnc3)CC[C@@H]12
InChIInChI=1S/C24H29NO2/c1-24-10-9-17-18(6-5-15-12-22(26)23(27-2)13-19(15)17)21(24)8-7-20(24)16-4-3-11-25-14-16/h3-4,11-14,17-18,20-21,26H,5-10H2,1-2H3/t17-,18+,20+,21-,24+/m0/s1
InChIKeyKXVWLNBWHKYEAM-QBUXITHQSA-N
XLogP5.44
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-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)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 118713655) is (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-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)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-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](c3cccnc3)CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KXVWLNBWHKYEAM-QBUXITHQSA-N. The full InChI is InChI=1S/C24H29NO2/c1-24-10-9-17-18(6-5-15-12-22(26)23(27-2)13-19(15)17)21(24)8-7-20(24)16-4-3-11-25-14-16/h3-4,11-14,17-18,20-21,26H,5-10H2,1-2H3/t17-,18+,20+,21-,24+/m0/s1.
What are the key properties of (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 363.50 g/mol, XLogP of 5.44, 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)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118713655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).