3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+)

C39H65GdN4O16P+3 — CID 10124234

About 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+)

3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+) (PubChem CID 10124234) has the molecular formula C39H65GdN4O16P+3 and a molecular weight of 1034.18 g/mol. Its IUPAC name is 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+).

Molecular Properties

• Compound Name: 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+)
• PubChem CID: 10124234
• Molecular Formula: C39H65GdN4O16P+3
• Molecular Weight: 1034.18 g/mol
• Exact Mass: 1034.34
• IUPAC Name: 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+)
• SMILES: CC(CC(=O)O)C1CCC2C3C(O)CC4C[C@@H](NC(=O)CCC(N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)P(=O)(O)O)CC[C@]4(C)C3C[C@H](O)[C@]12C.[Gd+3]
• InChI: InChI=1S/C39H65N4O16P.Gd/c1-22(14-32(47)48)25-4-5-26-37-27(17-29(45)39(25,26)3)38(2)9-8-24(15-23(38)16-28(37)44)40-30(46)6-7-31(60(57,58)59)43(12-10-41(18-33(49)50)19-34(51)52)13-11-42(20-35(53)54)21-36(55)56;/h22-29,31,37,44-45H,4-21H2,1-3H3,(H,40,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H2,57,58,59);/q;+3/t22?,23?,24-,25?,26?,27?,28?,29-,31?,37?,38-,39+;/m0./s1
• InChIKey: KBLGCIYQGNPZBE-ZOQBBVTLSA-N
• XLogP: 0.71
• TPSA: 323.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.18
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+)?

The IUPAC name of 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+) (CID 10124234) is 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+).

What is the SMILES notation for 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+)?

The canonical SMILES for 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+) is CC(CC(=O)O)C1CCC2C3C(O)CC4C[C@@H](NC(=O)CCC(N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)P(=O)(O)O)CC[C@]4(C)C3C[C@H](O)[C@]12C.[Gd+3].

What is the InChIKey of 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+)?

The InChIKey is KBLGCIYQGNPZBE-ZOQBBVTLSA-N. The full InChI is InChI=1S/C39H65N4O16P.Gd/c1-22(14-32(47)48)25-4-5-26-37-27(17-29(45)39(25,26)3)38(2)9-8-24(15-23(38)16-28(37)44)40-30(46)6-7-31(60(57,58)59)43(12-10-41(18-33(49)50)19-34(51)52)13-11-42(20-35(53)54)21-36(55)56;/h22-29,31,37,44-45H,4-21H2,1-3H3,(H,40,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H2,57,58,59);/q;+3/t22?,23?,24-,25?,26?,27?,28?,29-,31?,37?,38-,39+;/m0./s1.

What are the key properties of 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+)?

3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+) has a molecular weight of 1034.18 g/mol, XLogP of 0.71, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+) is sourced from PubChem (CID 10124234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).