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

C31H50Cl3NO5 — CID 18597939

About methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)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-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 18597939) has the molecular formula C31H50Cl3NO5 and a molecular weight of 623.10 g/mol. Its IUPAC name is methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)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 Name: methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 18597939
• Molecular Formula: C31H50Cl3NO5
• Molecular Weight: 623.10 g/mol
• Exact Mass: 621.28
• IUPAC Name: methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](N(CCC(C)C)C(=O)OCC(Cl)(Cl)Cl)C[C@]2(C)[C@@H](C(=O)OC)CC[C@@H]32)C1
• InChI: InChI=1S/C31H50Cl3NO5/c1-7-39-21-12-14-29(4)20(16-21)8-9-22-23-10-11-24(27(36)38-6)30(23,5)17-25(26(22)29)35(15-13-19(2)3)28(37)40-18-31(32,33)34/h19-26H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25+,26+,29-,30-/m0/s1
• InChIKey: PZNIUZTVSVHJRN-FWPLHERQSA-N
• XLogP: 8.06
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.10
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)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-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 18597939) is methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)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-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)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-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is CCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](N(CCC(C)C)C(=O)OCC(Cl)(Cl)Cl)C[C@]2(C)[C@@H](C(=O)OC)CC[C@@H]32)C1.

What is the InChIKey of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)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 PZNIUZTVSVHJRN-FWPLHERQSA-N. The full InChI is InChI=1S/C31H50Cl3NO5/c1-7-39-21-12-14-29(4)20(16-21)8-9-22-23-10-11-24(27(36)38-6)30(23,5)17-25(26(22)29)35(15-13-19(2)3)28(37)40-18-31(32,33)34/h19-26H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25+,26+,29-,30-/m0/s1.

What are the key properties of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)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-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)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 623.10 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-11-[3-methylbutyl(2,2,2-trichloroethoxycarbonyl)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 18597939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).