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

C28H35NO3 — CID 70811481

IUPAC3-[[(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
SMILESC[C@]12CCC3c4ccc(CCO)cc4CCC3C1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C28H35NO3/c1-28-11-9-23-22-7-5-17(10-12-30)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(29)32/h2-5,7,13-14,21,23-26,30-31H,6,8-12,15-16H2,1H3,(H2,29,32)/t21-,23?,24?,25?,26-,28-/m0/s1
InChIKeyICSHNMXTCQFKLA-POBNCTQLSA-N
MW433.59 g/mol
LogP4.01
Rot. Bonds5

About 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

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 (PubChem CID 70811481) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID70811481
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name3-[[(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
SMILESC[C@]12CCC3c4ccc(CCO)cc4CCC3C1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C28H35NO3/c1-28-11-9-23-22-7-5-17(10-12-30)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(29)32/h2-5,7,13-14,21,23-26,30-31H,6,8-12,15-16H2,1H3,(H2,29,32)/t21-,23?,24?,25?,26-,28-/m0/s1
InChIKeyICSHNMXTCQFKLA-POBNCTQLSA-N
XLogP4.01
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide
CID 75030680
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
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-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53318182
3-[(E)-[(11aS)-11a-methyl-7-(2-phenylmethoxyethyl)-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-2-ylidene]methyl]benzamide
CID 90073046
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)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 123235111
(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)-16-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 90808021
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC3c4ccc(CCO)cc4CCC3C1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O.
What is the InChIKey of 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?
The InChIKey is ICSHNMXTCQFKLA-POBNCTQLSA-N. The full InChI is InChI=1S/C28H35NO3/c1-28-11-9-23-22-7-5-17(10-12-30)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(29)32/h2-5,7,13-14,21,23-26,30-31H,6,8-12,15-16H2,1H3,(H2,29,32)/t21-,23?,24?,25?,26-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70811481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).