2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide

C47H73N5O7 — CID 77465430

About 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide

2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide (PubChem CID 77465430) has the molecular formula C47H73N5O7 and a molecular weight of 820.13 g/mol. Its IUPAC name is 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide.

Molecular Properties

• Compound Name: 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide
• PubChem CID: 77465430
• Molecular Formula: C47H73N5O7
• Molecular Weight: 820.13 g/mol
• Exact Mass: 819.55
• IUPAC Name: 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCNC(=O)CCC(=O)NC(CC(N)=O)C(=O)NCC(=O)Nc5ccc(CO)cc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C47H73N5O7/c1-30(2)8-6-9-31(3)37-16-17-38-36-15-12-33-26-35(20-22-46(33,4)39(36)21-23-47(37,38)5)59-25-7-24-49-42(55)18-19-43(56)52-40(27-41(48)54)45(58)50-28-44(57)51-34-13-10-32(29-53)11-14-34/h10-14,30-31,35-40,53H,6-9,15-29H2,1-5H3,(H2,48,54)(H,49,55)(H,50,58)(H,51,57)(H,52,56)
• InChIKey: FHCPRZPEGHTPCL-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.13
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide?

The IUPAC name of 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide (CID 77465430) is 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide.

What is the SMILES notation for 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide?

The canonical SMILES for 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCNC(=O)CCC(=O)NC(CC(N)=O)C(=O)NCC(=O)Nc5ccc(CO)cc5)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide?

The InChIKey is FHCPRZPEGHTPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N5O7/c1-30(2)8-6-9-31(3)37-16-17-38-36-15-12-33-26-35(20-22-46(33,4)39(36)21-23-47(37,38)5)59-25-7-24-49-42(55)18-19-43(56)52-40(27-41(48)54)45(58)50-28-44(57)51-34-13-10-32(29-53)11-14-34/h10-14,30-31,35-40,53H,6-9,15-29H2,1-5H3,(H2,48,54)(H,49,55)(H,50,58)(H,51,57)(H,52,56).

What are the key properties of 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide?

2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide has a molecular weight of 820.13 g/mol, XLogP of 6.31, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide is sourced from PubChem (CID 77465430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).