2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid

C46H77N5O14 — CID 91273029

About 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 91273029) has the molecular formula C46H77N5O14 and a molecular weight of 924.14 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 91273029
• Molecular Formula: C46H77N5O14
• Molecular Weight: 924.14 g/mol
• Exact Mass: 923.55
• IUPAC Name: 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCC(=O)NCCCCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C46H77N5O14/c1-5-8-28(2)31-10-11-32-43-33(23-36(53)46(31,32)4)45(3)15-14-30(21-29(45)22-35(43)52)48-38(55)13-12-37(54)47-16-7-6-9-34(44(64)65)51(19-17-49(24-39(56)57)25-40(58)59)20-18-50(26-41(60)61)27-42(62)63/h28-36,43,52-53H,5-27H2,1-4H3,(H,47,54)(H,48,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t28-,29+,30+,31-,32+,33+,34?,35-,36+,43+,45+,46-/m1/s1
• InChIKey: GKYMEPAIYUMEHA-HIDQWYICSA-N
• XLogP: 2.27
• TPSA: 294.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.14
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 91273029) is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid.

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

The canonical SMILES for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCC(=O)NCCCCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

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

The InChIKey is GKYMEPAIYUMEHA-HIDQWYICSA-N. The full InChI is InChI=1S/C46H77N5O14/c1-5-8-28(2)31-10-11-32-43-33(23-36(53)46(31,32)4)45(3)15-14-30(21-29(45)22-35(43)52)48-38(55)13-12-37(54)47-16-7-6-9-34(44(64)65)51(19-17-49(24-39(56)57)25-40(58)59)20-18-50(26-41(60)61)27-42(62)63/h28-36,43,52-53H,5-27H2,1-4H3,(H,47,54)(H,48,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t28-,29+,30+,31-,32+,33+,34?,35-,36+,43+,45+,46-/m1/s1.

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

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 924.14 g/mol, XLogP of 2.27, 28 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 91273029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).