methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C41H55NO6 — CID 18597938

IUPACmethyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3[C@H](N(CCC(C)C)C(=O)OCc3ccccc3)C[C@]12C
InChIInChI=1S/C41H55NO6/c1-27(2)21-23-42(39(45)47-26-28-12-8-6-9-13-28)35-25-41(4)33(18-19-34(41)38(44)46-5)32-17-16-30-24-31(20-22-40(30,3)36(32)35)48-37(43)29-14-10-7-11-15-29/h6-15,27,30-36H,16-26H2,1-5H3/t30-,31+,32-,33-,34+,35+,36+,40-,41-/m0/s1
InChIKeyOMAODEKRKASVRJ-IJUIGAKMSA-N
MW657.89 g/mol
LogP8.71
Rot. Bonds9

About methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 18597938) has the molecular formula C41H55NO6 and a molecular weight of 657.89 g/mol. Its IUPAC name is methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID18597938
Molecular FormulaC41H55NO6
Molecular Weight657.89 g/mol
Exact Mass657.40
IUPAC Namemethyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3[C@H](N(CCC(C)C)C(=O)OCc3ccccc3)C[C@]12C
InChIInChI=1S/C41H55NO6/c1-27(2)21-23-42(39(45)47-26-28-12-8-6-9-13-28)35-25-41(4)33(18-19-34(41)38(44)46-5)32-17-16-30-24-31(20-22-40(30,3)36(32)35)48-37(43)29-14-10-7-11-15-29/h6-15,27,30-36H,16-26H2,1-5H3/t30-,31+,32-,33-,34+,35+,36+,40-,41-/m0/s1
InChIKeyOMAODEKRKASVRJ-IJUIGAKMSA-N
XLogP8.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 18597938) is methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3[C@H](N(CCC(C)C)C(=O)OCc3ccccc3)C[C@]12C.
What is the InChIKey of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is OMAODEKRKASVRJ-IJUIGAKMSA-N. The full InChI is InChI=1S/C41H55NO6/c1-27(2)21-23-42(39(45)47-26-28-12-8-6-9-13-28)35-25-41(4)33(18-19-34(41)38(44)46-5)32-17-16-30-24-31(20-22-40(30,3)36(32)35)48-37(43)29-14-10-7-11-15-29/h6-15,27,30-36H,16-26H2,1-5H3/t30-,31+,32-,33-,34+,35+,36+,40-,41-/m0/s1.
What are the key properties of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 657.89 g/mol, XLogP of 8.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-[3-methylbutyl(phenylmethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 18597938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).