methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C34H59N3O6S — CID 23242304

About methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 23242304) has the molecular formula C34H59N3O6S and a molecular weight of 637.93 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 23242304
• Molecular Formula: C34H59N3O6S
• Molecular Weight: 637.93 g/mol
• Exact Mass: 637.41
• IUPAC Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](NC(=S)NCCCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C34H59N3O6S/c1-20(9-12-28(40)42-7)23-10-11-24-29-25(19-27(39)34(23,24)6)33(5)14-13-22(17-21(33)18-26(29)38)37-30(44)35-15-8-16-36-31(41)43-32(2,3)4/h20-27,29,38-39H,8-19H2,1-7H3,(H,36,41)(H2,35,37,44)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,33+,34-/m1/s1
• InChIKey: DAPIXOKQNLYLFR-FBZSUOSCSA-N
• XLogP: 4.92
• TPSA: 129.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.93
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 23242304) is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](NC(=S)NCCCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is DAPIXOKQNLYLFR-FBZSUOSCSA-N. The full InChI is InChI=1S/C34H59N3O6S/c1-20(9-12-28(40)42-7)23-10-11-24-29-25(19-27(39)34(23,24)6)33(5)14-13-22(17-21(33)18-26(29)38)37-30(44)35-15-8-16-36-31(41)43-32(2,3)4/h20-27,29,38-39H,8-19H2,1-7H3,(H,36,41)(H2,35,37,44)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,33+,34-/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 637.93 g/mol, XLogP of 4.92, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamothioylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 23242304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).