(8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C26H35NO3 — CID 174426061

IUPAC(8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4C(C5=CC=CC=CN5)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O
InChIInChI=1S/C26H35NO3/c1-25-14-12-22(28)23(21-6-4-3-5-15-27-21)19(25)8-7-16-17-9-10-20(24(29)30)26(17,2)13-11-18(16)25/h3-6,15-20,23,27H,7-14H2,1-2H3,(H,29,30)/t16-,17-,18-,19?,20+,23?,25+,26-/m0/s1
InChIKeyJGEDMLGOUCBTBZ-DQDPYFEUSA-N
MW409.57 g/mol
LogP5.08
Rot. Bonds2

About (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 174426061) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID174426061
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name(8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4C(C5=CC=CC=CN5)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O
InChIInChI=1S/C26H35NO3/c1-25-14-12-22(28)23(21-6-4-3-5-15-27-21)19(25)8-7-16-17-9-10-20(24(29)30)26(17,2)13-11-18(16)25/h3-6,15-20,23,27H,7-14H2,1-2H3,(H,29,30)/t16-,17-,18-,19?,20+,23?,25+,26-/m0/s1
InChIKeyJGEDMLGOUCBTBZ-DQDPYFEUSA-N
XLogP5.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

methyl (8S,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 174584161
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691
(9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid
CID 163838791
(3aS,3bS,5aS,9aS,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
CID 138108763
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-9-carbamoyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 174661325
methyl 4-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]benzoate
CID 21470189
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
CID 123509774
(3aR,3bR,9aS,9bR,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 134128039
(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 54440580
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 174426061) is (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@]12CC[C@H]3[C@@H](CCC4C(C5=CC=CC=CN5)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is JGEDMLGOUCBTBZ-DQDPYFEUSA-N. The full InChI is InChI=1S/C26H35NO3/c1-25-14-12-22(28)23(21-6-4-3-5-15-27-21)19(25)8-7-16-17-9-10-20(24(29)30)26(17,2)13-11-18(16)25/h3-6,15-20,23,27H,7-14H2,1-2H3,(H,29,30)/t16-,17-,18-,19?,20+,23?,25+,26-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 409.57 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 174426061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).