[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate

C50H91N3O3 — CID 176836464

About [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate (PubChem CID 176836464) has the molecular formula C50H91N3O3 and a molecular weight of 782.30 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate
• PubChem CID: 176836464
• Molecular Formula: C50H91N3O3
• Molecular Weight: 782.30 g/mol
• Exact Mass: 781.71
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate
• SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)N(CCCCCCCCCC(C)(C)N)CCC(C)(C)N)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C50H91N3O3/c1-11-38(36(2)3)20-19-37(4)42-23-24-43-41-22-21-39-35-40(27-30-49(39,9)44(41)28-31-50(42,43)10)56-46(55)26-25-45(54)53(34-32-48(7,8)52)33-18-16-14-12-13-15-17-29-47(5,6)51/h21,36-38,40-44H,11-20,22-35,51-52H2,1-10H3/t37-,38-,40+,41+,42-,43+,44+,49+,50-/m1/s1
• InChIKey: NRWFEGXTEUUEMZ-HCJMQCHASA-N
• XLogP: 12.17
• TPSA: 98.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.30
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate (CID 176836464) is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)N(CCCCCCCCCC(C)(C)N)CCC(C)(C)N)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate?

The InChIKey is NRWFEGXTEUUEMZ-HCJMQCHASA-N. The full InChI is InChI=1S/C50H91N3O3/c1-11-38(36(2)3)20-19-37(4)42-23-24-43-41-22-21-39-35-40(27-30-49(39,9)44(41)28-31-50(42,43)10)56-46(55)26-25-45(54)53(34-32-48(7,8)52)33-18-16-14-12-13-15-17-29-47(5,6)51/h21,36-38,40-44H,11-20,22-35,51-52H2,1-10H3/t37-,38-,40+,41+,42-,43+,44+,49+,50-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate?

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate has a molecular weight of 782.30 g/mol, XLogP of 12.17, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate is sourced from PubChem (CID 176836464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).