13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C24H29NO2 — CID 67348472

IUPAC13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC(Cc1ccncc1)C2O
InChIInChI=1S/C24H29NO2/c1-24-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(24)14-17(23(24)27)12-15-7-10-25-11-8-15/h3,5,7-8,10-11,13,17,20-23,26-27H,2,4,6,9,12,14H2,1H3
InChIKeyHTDAGQQNWZEQOG-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.47
Rot. Bonds2

About 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 67348472) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID67348472
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC(Cc1ccncc1)C2O
InChIInChI=1S/C24H29NO2/c1-24-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(24)14-17(23(24)27)12-15-7-10-25-11-8-15/h3,5,7-8,10-11,13,17,20-23,26-27H,2,4,6,9,12,14H2,1H3
InChIKeyHTDAGQQNWZEQOG-UHFFFAOYSA-N
XLogP4.47
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53318182
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8R,9S,13S,14S,16S,17S)-16-decyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 122217156
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide
CID 163694097
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;phenylmethoxymethylbenzene
CID 20833555
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate
CID 102298502

Frequently Asked Questions

What is the IUPAC name of 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 67348472) is 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC12CCC3c4ccc(O)cc4CCC3C1CC(Cc1ccncc1)C2O.
What is the InChIKey of 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is HTDAGQQNWZEQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-24-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(24)14-17(23(24)27)12-15-7-10-25-11-8-15/h3,5,7-8,10-11,13,17,20-23,26-27H,2,4,6,9,12,14H2,1H3.
What are the key properties of 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 363.50 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 67348472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).