N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C58H99N5O10 — CID 23181227

About N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 23181227) has the molecular formula C58H99N5O10 and a molecular weight of 1026.45 g/mol. Its IUPAC name is N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 23181227
• Molecular Formula: C58H99N5O10
• Molecular Weight: 1026.45 g/mol
• Exact Mass: 1025.74
• IUPAC Name: N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: CC(CCC(=O)NCC(=O)NCCCNCCCNC(=O)CNC(=O)CCC(C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C58H99N5O10/c1-33(39-11-13-41-53-43(29-47(68)57(39,41)5)55(3)19-17-37(64)25-35(55)27-45(53)66)9-15-49(70)62-31-51(72)60-23-7-21-59-22-8-24-61-52(73)32-63-50(71)16-10-34(2)40-12-14-42-54-44(30-48(69)58(40,42)6)56(4)20-18-38(65)26-36(56)28-46(54)67/h33-48,53-54,59,64-69H,7-32H2,1-6H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)/t33?,34?,35?,36?,37-,38-,39-,40-,41?,42?,43?,44?,45?,46?,47+,48+,53?,54?,55+,56+,57-,58-/m1/s1
• InChIKey: QIHVUBZXJMAGDB-LHIJOAHZSA-N
• XLogP: 4.58
• TPSA: 249.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.45
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 23181227) is N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

What is the SMILES notation for N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The canonical SMILES for N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is CC(CCC(=O)NCC(=O)NCCCNCCCNC(=O)CNC(=O)CCC(C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The InChIKey is QIHVUBZXJMAGDB-LHIJOAHZSA-N. The full InChI is InChI=1S/C58H99N5O10/c1-33(39-11-13-41-53-43(29-47(68)57(39,41)5)55(3)19-17-37(64)25-35(55)27-45(53)66)9-15-49(70)62-31-51(72)60-23-7-21-59-22-8-24-61-52(73)32-63-50(71)16-10-34(2)40-12-14-42-54-44(30-48(69)58(40,42)6)56(4)20-18-38(65)26-36(56)28-46(54)67/h33-48,53-54,59,64-69H,7-32H2,1-6H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)/t33?,34?,35?,36?,37-,38-,39-,40-,41?,42?,43?,44?,45?,46?,47+,48+,53?,54?,55+,56+,57-,58-/m1/s1.

What are the key properties of N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 1026.45 g/mol, XLogP of 4.58, 20 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 23181227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).