(8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide

C21H29NO3 — CID 71529260

IUPAC(8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
SMILESCNC(=O)[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1OC
InChIInChI=1S/C21H29NO3/c1-21-9-8-15-14-7-5-13(23)10-12(14)4-6-16(15)18(21)11-17(19(21)25-3)20(24)22-2/h5,7,10,15-19,23H,4,6,8-9,11H2,1-3H3,(H,22,24)/t15-,16-,17+,18+,19+,21+/m1/s1
InChIKeyISVPVAIXASGLJM-STRCNMCHSA-N
MW343.47 g/mol
LogP3.24
Rot. Bonds2

About (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide

(8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide (PubChem CID 71529260) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide.

Molecular Properties

Compound Name(8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
PubChem CID71529260
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
SMILESCNC(=O)[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1OC
InChIInChI=1S/C21H29NO3/c1-21-9-8-15-14-7-5-13(23)10-12(14)4-6-16(15)18(21)11-17(19(21)25-3)20(24)22-2/h5,7,10,15-19,23H,4,6,8-9,11H2,1-3H3,(H,22,24)/t15-,16-,17+,18+,19+,21+/m1/s1
InChIKeyISVPVAIXASGLJM-STRCNMCHSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide with MolForge

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Related Compounds

(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91742344
propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate
CID 134298332
(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,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87976467
(1R,2S,4S,6R,7S,10S)-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-trien-14-ol
CID 21117643
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,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
4-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoate
CID 23616943
(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
methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 58621961

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide?
The IUPAC name of (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide (CID 71529260) is (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide.
What is the SMILES notation for (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide?
The canonical SMILES for (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide is CNC(=O)[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1OC.
What is the InChIKey of (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide?
The InChIKey is ISVPVAIXASGLJM-STRCNMCHSA-N. The full InChI is InChI=1S/C21H29NO3/c1-21-9-8-15-14-7-5-13(23)10-12(14)4-6-16(15)18(21)11-17(19(21)25-3)20(24)22-2/h5,7,10,15-19,23H,4,6,8-9,11H2,1-3H3,(H,22,24)/t15-,16-,17+,18+,19+,21+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide?
(8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide is sourced from PubChem (CID 71529260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).