2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid

C45H71N5O9 — CID 74927732

About 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid

2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid (PubChem CID 74927732) has the molecular formula C45H71N5O9 and a molecular weight of 826.09 g/mol. Its IUPAC name is 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid
• PubChem CID: 74927732
• Molecular Formula: C45H71N5O9
• Molecular Weight: 826.09 g/mol
• Exact Mass: 825.53
• IUPAC Name: 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid
• SMILES: CC(CCC(=O)Nc1ccc(CC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)NCC(=O)O)cc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C45H71N5O9/c1-29(36-11-12-37-35-10-7-31-23-34(51)14-15-44(31,2)38(35)24-39(52)45(36,37)3)4-13-40(53)47-32-8-5-30(6-9-32)22-33(46-25-41(54)55)26-48-16-18-49(27-42(56)57)20-21-50(19-17-48)28-43(58)59/h5-6,8-9,29,31,33-39,46,51-52H,4,7,10-28H2,1-3H3,(H,47,53)(H,54,55)(H,56,57)(H,58,59)
• InChIKey: KMAOHDPLBCWFJZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 203.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.09
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid (CID 74927732) is 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid is CC(CCC(=O)Nc1ccc(CC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)NCC(=O)O)cc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C.

What is the InChIKey of 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid?

The InChIKey is KMAOHDPLBCWFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N5O9/c1-29(36-11-12-37-35-10-7-31-23-34(51)14-15-44(31,2)38(35)24-39(52)45(36,37)3)4-13-40(53)47-32-8-5-30(6-9-32)22-33(46-25-41(54)55)26-48-16-18-49(27-42(56)57)20-21-50(19-17-48)28-43(58)59/h5-6,8-9,29,31,33-39,46,51-52H,4,7,10-28H2,1-3H3,(H,47,53)(H,54,55)(H,56,57)(H,58,59).

What are the key properties of 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid?

2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid has a molecular weight of 826.09 g/mol, XLogP of 3.71, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[4-(3,12-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)pentanoylamino]phenyl]propan-2-yl]amino]acetic acid is sourced from PubChem (CID 74927732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).