[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate

C44H76N3O5P — CID 58122886

About [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate

[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate (PubChem CID 58122886) has the molecular formula C44H76N3O5P and a molecular weight of 758.08 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate
• PubChem CID: 58122886
• Molecular Formula: C44H76N3O5P
• Molecular Weight: 758.08 g/mol
• Exact Mass: 757.55
• IUPAC Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate
• SMILES: CCC(COP(OCCC#N)N(C(C)C)C(C)C)NC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C44H76N3O5P/c1-11-35(29-51-53(50-27-13-26-45)47(31(4)5)32(6)7)46-41(48)20-21-42(49)52-36-22-24-43(9)34(28-36)16-17-37-39-19-18-38(33(8)15-12-14-30(2)3)44(39,10)25-23-40(37)43/h16,30-33,35-40H,11-15,17-25,27-29H2,1-10H3,(H,46,48)/t33-,35?,36+,37?,38-,39?,40?,43+,44-,53?/m1/s1
• InChIKey: HNWUDVVDKVCWNQ-ORRBXCSVSA-N
• XLogP: 10.91
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.08
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate (CID 58122886) is [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate.

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

The canonical SMILES for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate is CCC(COP(OCCC#N)N(C(C)C)C(C)C)NC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

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

The InChIKey is HNWUDVVDKVCWNQ-ORRBXCSVSA-N. The full InChI is InChI=1S/C44H76N3O5P/c1-11-35(29-51-53(50-27-13-26-45)47(31(4)5)32(6)7)46-41(48)20-21-42(49)52-36-22-24-43(9)34(28-36)16-17-37-39-19-18-38(33(8)15-12-14-30(2)3)44(39,10)25-23-40(37)43/h16,30-33,35-40H,11-15,17-25,27-29H2,1-10H3,(H,46,48)/t33-,35?,36+,37?,38-,39?,40?,43+,44-,53?/m1/s1.

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

[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate has a molecular weight of 758.08 g/mol, XLogP of 10.91, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate is sourced from PubChem (CID 58122886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).