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

C30H51NO6 — CID 146221203

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

methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate (PubChem CID 146221203) has the molecular formula C30H51NO6 and a molecular weight of 521.74 g/mol. Its IUPAC name is methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate
• PubChem CID: 146221203
• Molecular Formula: C30H51NO6
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.37
• IUPAC Name: methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCOC(=O)NCCCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C30H51NO6/c1-5-21-24-18-20(32)12-14-30(24,3)23-13-15-29(2)19(10-11-22(29)26(23)27(21)34)8-7-17-37-28(35)31-16-6-9-25(33)36-4/h19-24,26-27,32,34H,5-18H2,1-4H3,(H,31,35)/t19-,20+,21+,22-,23-,24-,26-,27+,29+,30+/m0/s1
• InChIKey: WYHOYAUIXCTCKQ-MMKLSHLASA-N
• XLogP: 5.07
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate (CID 146221203) is methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate.

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

The canonical SMILES for methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCOC(=O)NCCCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

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

The InChIKey is WYHOYAUIXCTCKQ-MMKLSHLASA-N. The full InChI is InChI=1S/C30H51NO6/c1-5-21-24-18-20(32)12-14-30(24,3)23-13-15-29(2)19(10-11-22(29)26(23)27(21)34)8-7-17-37-28(35)31-16-6-9-25(33)36-4/h19-24,26-27,32,34H,5-18H2,1-4H3,(H,31,35)/t19-,20+,21+,22-,23-,24-,26-,27+,29+,30+/m0/s1.

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

methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate has a molecular weight of 521.74 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate is sourced from PubChem (CID 146221203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).