benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide

C65H94N4O13 — CID 169122345

About benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide

benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide (PubChem CID 169122345) has the molecular formula C65H94N4O13 and a molecular weight of 1139.48 g/mol. Its IUPAC name is benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide.

Molecular Properties

• Compound Name: benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide
• PubChem CID: 169122345
• Molecular Formula: C65H94N4O13
• Molecular Weight: 1139.48 g/mol
• Exact Mass: 1138.68
• IUPAC Name: benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide
• SMILES: CCC(=O)OCc1ccccc1.CCC(=O)OCc1ccccc1.COC(=O)CCCC1CCC2C3CCC4CC(NC(=O)CNC(=O)C(CCC(=O)OCc5ccccc5)NC(=O)COC(C)(C)C)CCC4(C)C3CCC12C.NC=O
• InChI: InChI=1S/C44H67N3O8.2C10H12O2.CH3NO/c1-42(2,3)55-28-38(49)47-36(19-20-40(51)54-27-29-11-8-7-9-12-29)41(52)45-26-37(48)46-32-21-23-44(5)31(25-32)15-17-33-34-18-16-30(13-10-14-39(50)53-6)43(34,4)24-22-35(33)44;2*1-2-10(11)12-8-9-6-4-3-5-7-9;2-1-3/h7-9,11-12,30-36H,10,13-28H2,1-6H3,(H,45,52)(H,46,48)(H,47,49);2*3-7H,2,8H2,1H3;1H,(H2,2,3)
• InChIKey: DUZHGPGLBJJUEE-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 244.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.48
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide?

The IUPAC name of benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide (CID 169122345) is benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide.

What is the SMILES notation for benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide?

The canonical SMILES for benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide is CCC(=O)OCc1ccccc1.CCC(=O)OCc1ccccc1.COC(=O)CCCC1CCC2C3CCC4CC(NC(=O)CNC(=O)C(CCC(=O)OCc5ccccc5)NC(=O)COC(C)(C)C)CCC4(C)C3CCC12C.NC=O.

What is the InChIKey of benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide?

The InChIKey is DUZHGPGLBJJUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N3O8.2C10H12O2.CH3NO/c1-42(2,3)55-28-38(49)47-36(19-20-40(51)54-27-29-11-8-7-9-12-29)41(52)45-26-37(48)46-32-21-23-44(5)31(25-32)15-17-33-34-18-16-30(13-10-14-39(50)53-6)43(34,4)24-22-35(33)44;2*1-2-10(11)12-8-9-6-4-3-5-7-9;2-1-3/h7-9,11-12,30-36H,10,13-28H2,1-6H3,(H,45,52)(H,46,48)(H,47,49);2*3-7H,2,8H2,1H3;1H,(H2,2,3).

What are the key properties of benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide?

benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide has a molecular weight of 1139.48 g/mol, XLogP of 9.79, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[2-[[17-(4-methoxy-4-oxobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5-oxopentanoate;benzyl propanoate;formamide is sourced from PubChem (CID 169122345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).