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

C27H35NO3 — CID 174584161

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C5=CC=CC=CN5)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H35NO3/c1-26-15-13-23(29)24(22-7-5-4-6-16-28-22)20(26)9-8-17-18-10-11-21(25(30)31-3)27(18,2)14-12-19(17)26/h4-7,9,16-19,21,24,28H,8,10-15H2,1-3H3/t17-,18-,19-,21+,24?,26+,27-/m0/s1
InChIKeyCGHYBQLQZPPECL-XGEZQROFSA-N
MW421.58 g/mol
LogP5.09
Rot. Bonds2

About 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

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 (PubChem CID 174584161) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID174584161
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C5=CC=CC=CN5)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H35NO3/c1-26-15-13-23(29)24(22-7-5-4-6-16-28-22)20(26)9-8-17-18-10-11-21(25(30)31-3)27(18,2)14-12-19(17)26/h4-7,9,16-19,21,24,28H,8,10-15H2,1-3H3/t17-,18-,19-,21+,24?,26+,27-/m0/s1
InChIKeyCGHYBQLQZPPECL-XGEZQROFSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
methyl (3R,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124899254
methyl (3S,8R,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 929098
methyl 9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
CID 85101490
methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12052710
(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
(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
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 69355057
(1S,2R,11S,12S,15S,16S)-15-acetyl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 53319594
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
methyl (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-carboxylate
CID 22295170
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C5=CC=CC=CN5)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is CGHYBQLQZPPECL-XGEZQROFSA-N. The full InChI is InChI=1S/C27H35NO3/c1-26-15-13-23(29)24(22-7-5-4-6-16-28-22)20(26)9-8-17-18-10-11-21(25(30)31-3)27(18,2)14-12-19(17)26/h4-7,9,16-19,21,24,28H,8,10-15H2,1-3H3/t17-,18-,19-,21+,24?,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 421.58 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174584161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).