methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

C27H28N2O2 — CID 155544953

IUPACmethyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C27H28N2O2/c1-27-14-13-20-19-9-8-18(26(30)31-2)15-17(19)7-10-21(20)22(27)11-12-25(27)29-16-28-23-5-3-4-6-24(23)29/h3-6,8-9,12,15-16,20-22H,7,10-11,13-14H2,1-2H3/t20-,21-,22+,27+/m1/s1
InChIKeyLHHQNUHRLBOEAM-YHZQYDDPSA-N
MW412.53 g/mol
LogP5.83
Rot. Bonds2

About methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 155544953) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID155544953
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namemethyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C27H28N2O2/c1-27-14-13-20-19-9-8-18(26(30)31-2)15-17(19)7-10-21(20)22(27)11-12-25(27)29-16-28-23-5-3-4-6-24(23)29/h3-6,8-9,12,15-16,20-22H,7,10-11,13-14H2,1-2H3/t20-,21-,22+,27+/m1/s1
InChIKeyLHHQNUHRLBOEAM-YHZQYDDPSA-N
XLogP5.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (CID 155544953) is methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is LHHQNUHRLBOEAM-YHZQYDDPSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-27-14-13-20-19-9-8-18(26(30)31-2)15-17(19)7-10-21(20)22(27)11-12-25(27)29-16-28-23-5-3-4-6-24(23)29/h3-6,8-9,12,15-16,20-22H,7,10-11,13-14H2,1-2H3/t20-,21-,22+,27+/m1/s1.
What are the key properties of methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 155544953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).