4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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

C44H79N5O14 — CID 59971510

About 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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

4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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 (PubChem CID 59971510) has the molecular formula C44H79N5O14 and a molecular weight of 902.14 g/mol. Its IUPAC name is 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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.

Molecular Properties

• Compound Name: 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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
• PubChem CID: 59971510
• Molecular Formula: C44H79N5O14
• Molecular Weight: 902.14 g/mol
• Exact Mass: 901.56
• IUPAC Name: 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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
• SMILES: CC(CCC(=O)O)[C@H]1CCC2C3C(O)CC4CC(NC(=O)CCCCCNC(=O)CN(CCOO)CCN(CCN(CCOO)CCOO)CC(=O)O)CC[C@]4(C)C3CC(O)[C@@]21C
• InChI: InChI=1S/C44H79N5O14/c1-30(8-11-40(54)55)33-9-10-34-42-35(27-37(51)44(33,34)3)43(2)13-12-32(25-31(43)26-36(42)50)46-38(52)7-5-4-6-14-45-39(53)28-49(21-24-63-60)18-17-48(29-41(56)57)16-15-47(19-22-61-58)20-23-62-59/h30-37,42,50-51,58-60H,4-29H2,1-3H3,(H,45,53)(H,46,52)(H,54,55)(H,56,57)/t30?,31?,32?,33-,34?,35?,36?,37?,42?,43+,44-/m1/s1
• InChIKey: BYFKEVOOUXAHGV-DTNLGCNDSA-N
• XLogP: 2.71
• TPSA: 271.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.14
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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?

The IUPAC name of 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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 (CID 59971510) is 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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.

What is the SMILES notation for 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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?

The canonical SMILES for 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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 is CC(CCC(=O)O)[C@H]1CCC2C3C(O)CC4CC(NC(=O)CCCCCNC(=O)CN(CCOO)CCN(CCN(CCOO)CCOO)CC(=O)O)CC[C@]4(C)C3CC(O)[C@@]21C.

What is the InChIKey of 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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?

The InChIKey is BYFKEVOOUXAHGV-DTNLGCNDSA-N. The full InChI is InChI=1S/C44H79N5O14/c1-30(8-11-40(54)55)33-9-10-34-42-35(27-37(51)44(33,34)3)43(2)13-12-32(25-31(43)26-36(42)50)46-38(52)7-5-4-6-14-45-39(53)28-49(21-24-63-60)18-17-48(29-41(56)57)16-15-47(19-22-61-58)20-23-62-59/h30-37,42,50-51,58-60H,4-29H2,1-3H3,(H,45,53)(H,46,52)(H,54,55)(H,56,57)/t30?,31?,32?,33-,34?,35?,36?,37?,42?,43+,44-/m1/s1.

What are the key properties of 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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?

4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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 has a molecular weight of 902.14 g/mol, XLogP of 2.71, 30 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-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 is sourced from PubChem (CID 59971510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).