[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate

C48H60N4O6 — CID 139060614

IUPAC[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate
SMILESCc1nccn1C(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.Cc1nccn1C(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/2C24H30N2O3/c2*1-15-25-12-13-26(15)22(28)29-21-7-6-19-18-5-4-16-14-17(27)8-10-23(16,2)20(18)9-11-24(19,21)3/h2*4-5,12-14,18-21H,6-11H2,1-3H3/t2*18-,19-,20-,21-,23-,24-/m00/s1
InChIKeyDCKRACIWFYEVBZ-BIBVUONKSA-N
MW789.03 g/mol
LogP9.71
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate (PubChem CID 139060614) has the molecular formula C48H60N4O6 and a molecular weight of 789.03 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate
PubChem CID139060614
Molecular FormulaC48H60N4O6
Molecular Weight789.03 g/mol
Exact Mass788.45
IUPAC Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate
SMILESCc1nccn1C(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.Cc1nccn1C(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/2C24H30N2O3/c2*1-15-25-12-13-26(15)22(28)29-21-7-6-19-18-5-4-16-14-17(27)8-10-23(16,2)20(18)9-11-24(19,21)3/h2*4-5,12-14,18-21H,6-11H2,1-3H3/t2*18-,19-,20-,21-,23-,24-/m00/s1
InChIKeyDCKRACIWFYEVBZ-BIBVUONKSA-N
XLogP9.71
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.03
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate (CID 139060614) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate is Cc1nccn1C(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.Cc1nccn1C(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate?
The InChIKey is DCKRACIWFYEVBZ-BIBVUONKSA-N. The full InChI is InChI=1S/2C24H30N2O3/c2*1-15-25-12-13-26(15)22(28)29-21-7-6-19-18-5-4-16-14-17(27)8-10-23(16,2)20(18)9-11-24(19,21)3/h2*4-5,12-14,18-21H,6-11H2,1-3H3/t2*18-,19-,20-,21-,23-,24-/m00/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate?
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate has a molecular weight of 789.03 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-methylimidazole-1-carboxylate is sourced from PubChem (CID 139060614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).