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

C21H29NO2 — CID 71272675

IUPAC(8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide
SMILESCNC(=O)C1c2ccccc2[C@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1OC
InChIInChI=1S/C21H29NO2/c1-21-11-6-9-16(21)17-15(10-12-21)13-7-4-5-8-14(13)18(19(17)24-3)20(23)22-2/h4-5,7-8,15-19H,6,9-12H2,1-3H3,(H,22,23)/t15-,16+,17-,18?,19?,21+/m1/s1
InChIKeyVQOQIYGRFUGTLW-QLGPBJSTSA-N
MW327.47 g/mol
LogP3.84
Rot. Bonds2

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

(8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide (PubChem CID 71272675) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide.

Molecular Properties

Compound Name(8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide
PubChem CID71272675
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide
SMILESCNC(=O)C1c2ccccc2[C@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1OC
InChIInChI=1S/C21H29NO2/c1-21-11-6-9-16(21)17-15(10-12-21)13-7-4-5-8-14(13)18(19(17)24-3)20(23)22-2/h4-5,7-8,15-19H,6,9-12H2,1-3H3,(H,22,23)/t15-,16+,17-,18?,19?,21+/m1/s1
InChIKeyVQOQIYGRFUGTLW-QLGPBJSTSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene
CID 154357257
(7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 57209129
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
(7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 154477226
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
[(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 99572082
(3aS,3bS,9aS,9bR,11aS)-N-(2-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57015500
11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid
CID 57256162
(7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol
CID 69492537
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
CID 124922524

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide?
The IUPAC name of (8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide (CID 71272675) is (8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide.
What is the SMILES notation for (8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide?
The canonical SMILES for (8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide is CNC(=O)C1c2ccccc2[C@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1OC.
What is the InChIKey of (8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide?
The InChIKey is VQOQIYGRFUGTLW-QLGPBJSTSA-N. The full InChI is InChI=1S/C21H29NO2/c1-21-11-6-9-16(21)17-15(10-12-21)13-7-4-5-8-14(13)18(19(17)24-3)20(23)22-2/h4-5,7-8,15-19H,6,9-12H2,1-3H3,(H,22,23)/t15-,16+,17-,18?,19?,21+/m1/s1.
What are the key properties of (8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide?
(8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide has a molecular weight of 327.47 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide is sourced from PubChem (CID 71272675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).