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

C25H38Cl3NO6 — CID 12804589

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

methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 12804589) has the molecular formula C25H38Cl3NO6 and a molecular weight of 554.94 g/mol. Its IUPAC name is methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-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 (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 12804589
• Molecular Formula: C25H38Cl3NO6
• Molecular Weight: 554.94 g/mol
• Exact Mass: 553.18
• IUPAC Name: methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• SMILES: COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](OC)C[C@]4(C)[C@H]3[C@H](NC(=O)OCC(Cl)(Cl)Cl)C[C@]12C
• InChI: InChI=1S/C25H38Cl3NO6/c1-23-11-19(33-3)18(30)9-13(23)5-6-14-15-7-8-16(21(31)34-4)24(15,2)10-17(20(14)23)29-22(32)35-12-25(26,27)28/h13-20,30H,5-12H2,1-4H3,(H,29,32)/t13-,14-,15-,16+,17+,18-,19-,20+,23-,24-/m0/s1
• InChIKey: SSSAOJFZNJBXJB-FQVFGPSTSA-N
• XLogP: 4.88
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.94
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-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 (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 12804589) is methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-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 (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-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 (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-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](O)[C@@H](OC)C[C@]4(C)[C@H]3[C@H](NC(=O)OCC(Cl)(Cl)Cl)C[C@]12C.

What is the InChIKey of methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is SSSAOJFZNJBXJB-FQVFGPSTSA-N. The full InChI is InChI=1S/C25H38Cl3NO6/c1-23-11-19(33-3)18(30)9-13(23)5-6-14-15-7-8-16(21(31)34-4)24(15,2)10-17(20(14)23)29-22(32)35-12-25(26,27)28/h13-20,30H,5-12H2,1-4H3,(H,29,32)/t13-,14-,15-,16+,17+,18-,19-,20+,23-,24-/m0/s1.

What are the key properties of methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-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 554.94 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-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 12804589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).