trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+)

C41H60GdN4Na3O15 — CID 146027938

About trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+)

trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+) (PubChem CID 146027938) has the molecular formula C41H60GdN4Na3O15 and a molecular weight of 1075.16 g/mol. Its IUPAC name is trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+).

Molecular Properties

• Compound Name: trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+)
• PubChem CID: 146027938
• Molecular Formula: C41H60GdN4Na3O15
• Molecular Weight: 1075.16 g/mol
• Exact Mass: 1075.30
• IUPAC Name: trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+)
• SMILES: CC(CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](NC(=O)CC[C@H](C(=O)[O-])N(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+].[Na+].[Na+]
• InChI: InChI=1S/C41H66N4O15.Gd.3Na/c1-23(4-9-33(49)50)26-5-6-27-38-28(18-31(47)41(26,27)3)40(2)11-10-25(16-24(40)17-30(38)46)42-32(48)8-7-29(39(59)60)45(14-12-43(19-34(51)52)20-35(53)54)15-13-44(21-36(55)56)22-37(57)58;;;;/h23-31,38,46-47H,4-22H2,1-3H3,(H,42,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60);;;;/q;+3;3*+1/p-6/t23?,24?,25-,26-,27?,28?,29-,30?,31+,38?,40+,41-;;;;/m1..../s1
• InChIKey: PJZCVLQVTRMNPB-MTEKPVMCSA-H
• XLogP: -15.95
• TPSA: 320.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.16
LogP ≤ 5	-15.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+)?

The IUPAC name of trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+) (CID 146027938) is trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+).

What is the SMILES notation for trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+)?

The canonical SMILES for trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+) is CC(CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](NC(=O)CC[C@H](C(=O)[O-])N(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+].[Na+].[Na+].

What is the InChIKey of trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+)?

The InChIKey is PJZCVLQVTRMNPB-MTEKPVMCSA-H. The full InChI is InChI=1S/C41H66N4O15.Gd.3Na/c1-23(4-9-33(49)50)26-5-6-27-38-28(18-31(47)41(26,27)3)40(2)11-10-25(16-24(40)17-30(38)46)42-32(48)8-7-29(39(59)60)45(14-12-43(19-34(51)52)20-35(53)54)15-13-44(21-36(55)56)22-37(57)58;;;;/h23-31,38,46-47H,4-22H2,1-3H3,(H,42,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60);;;;/q;+3;3*+1/p-6/t23?,24?,25-,26-,27?,28?,29-,30?,31+,38?,40+,41-;;;;/m1..../s1.

What are the key properties of trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+)?

trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+) has a molecular weight of 1075.16 g/mol, XLogP of -15.95, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2R)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxylatobutan-2-yl)-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-3-yl]amino]-5-oxopentanoate;gadolinium(3+) is sourced from PubChem (CID 146027938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).