3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide

C26H31NO2 — CID 75030680

IUPAC3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide
SMILESCC12CCC3c4ccccc4CCC3C1CC(Cc1cccc(C(N)=O)c1)C2O
InChIInChI=1S/C26H31NO2/c1-26-12-11-21-20-8-3-2-6-17(20)9-10-22(21)23(26)15-19(24(26)28)14-16-5-4-7-18(13-16)25(27)29/h2-8,13,19,21-24,28H,9-12,14-15H2,1H3,(H2,27,29)
InChIKeyJGFQKQAOWLVSRB-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.47
Rot. Bonds3

About 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide

3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide (PubChem CID 75030680) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide
PubChem CID75030680
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide
SMILESCC12CCC3c4ccccc4CCC3C1CC(Cc1cccc(C(N)=O)c1)C2O
InChIInChI=1S/C26H31NO2/c1-26-12-11-21-20-8-3-2-6-17(20)9-10-22(21)23(26)15-19(24(26)28)14-16-5-4-7-18(13-16)25(27)29/h2-8,13,19,21-24,28H,9-12,14-15H2,1H3,(H2,27,29)
InChIKeyJGFQKQAOWLVSRB-UHFFFAOYSA-N
XLogP4.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 90073057
3-[[(13S,16R,17S)-17-hydroxy-3-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 70811481
3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 70811448
3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 53494954
13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67348472
(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471674
benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 70627413
(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
(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
CID 123539394
(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
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
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548

Frequently Asked Questions

What is the IUPAC name of 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide?
The IUPAC name of 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide (CID 75030680) is 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide.
What is the SMILES notation for 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide?
The canonical SMILES for 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide is CC12CCC3c4ccccc4CCC3C1CC(Cc1cccc(C(N)=O)c1)C2O.
What is the InChIKey of 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide?
The InChIKey is JGFQKQAOWLVSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-26-12-11-21-20-8-3-2-6-17(20)9-10-22(21)23(26)15-19(24(26)28)14-16-5-4-7-18(13-16)25(27)29/h2-8,13,19,21-24,28H,9-12,14-15H2,1H3,(H2,27,29).
What are the key properties of 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide?
3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide has a molecular weight of 389.54 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide is sourced from PubChem (CID 75030680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).