sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+)

C40H65GdN5NaO14+4 — CID 10396252

About sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+)

sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+) (PubChem CID 10396252) has the molecular formula C40H65GdN5NaO14+4 and a molecular weight of 1020.22 g/mol. Its IUPAC name is sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+).

Molecular Properties

• Compound Name: sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+)
• PubChem CID: 10396252
• Molecular Formula: C40H65GdN5NaO14+4
• Molecular Weight: 1020.22 g/mol
• Exact Mass: 1020.36
• IUPAC Name: sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+)
• SMILES: CC(CCC(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.[Gd+3].[Na+]
• InChI: InChI=1S/C40H65N5O14.Gd.Na/c1-23(4-7-33(50)51)26-5-6-27-38-28(16-30(47)40(26,27)3)39(2)9-8-25(14-24(39)15-29(38)46)42-31(48)17-41-32(49)18-43(10-12-44(19-34(52)53)20-35(54)55)11-13-45(21-36(56)57)22-37(58)59;;/h23-30,38,46-47H,4-22H2,1-3H3,(H,41,49)(H,42,48)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);;/q;+3;+1/t23?,24-,25-,26+,27?,28?,29?,30-,38?,39-,40+;;/m0../s1
• InChIKey: FYUKAKRGAYCDOT-MRVUYHSCSA-N
• XLogP: -3.06
• TPSA: 294.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.22
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+)?

The IUPAC name of sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+) (CID 10396252) is sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+).

What is the SMILES notation for sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+)?

The canonical SMILES for sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+) is CC(CCC(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.[Gd+3].[Na+].

What is the InChIKey of sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+)?

The InChIKey is FYUKAKRGAYCDOT-MRVUYHSCSA-N. The full InChI is InChI=1S/C40H65N5O14.Gd.Na/c1-23(4-7-33(50)51)26-5-6-27-38-28(16-30(47)40(26,27)3)39(2)9-8-25(14-24(39)15-29(38)46)42-31(48)17-41-32(49)18-43(10-12-44(19-34(52)53)20-35(54)55)11-13-45(21-36(56)57)22-37(58)59;;/h23-30,38,46-47H,4-22H2,1-3H3,(H,41,49)(H,42,48)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);;/q;+3;+1/t23?,24-,25-,26+,27?,28?,29?,30-,38?,39-,40+;;/m0../s1.

What are the key properties of sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+)?

sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+) has a molecular weight of 1020.22 g/mol, XLogP of -3.06, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]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]pentanoic acid;gadolinium(3+) is sourced from PubChem (CID 10396252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).