[(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate

C54H92N4O6 — CID 170112896

About [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate

[(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate (PubChem CID 170112896) has the molecular formula C54H92N4O6 and a molecular weight of 893.35 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate
• PubChem CID: 170112896
• Molecular Formula: C54H92N4O6
• Molecular Weight: 893.35 g/mol
• Exact Mass: 892.70
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCC5CC(/N=C(\N)OC(C)(C)C)C5)CCC5CC(NC(=O)OC(C)(C)C)C5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C54H92N4O6/c1-35(2)14-12-15-36(3)44-20-21-45-43-19-18-39-34-42(22-26-53(39,10)46(43)23-27-54(44,45)11)62-48(60)17-13-16-47(59)58(28-24-37-30-40(31-37)56-49(55)63-51(4,5)6)29-25-38-32-41(33-38)57-50(61)64-52(7,8)9/h18,35-38,40-46H,12-17,19-34H2,1-11H3,(H2,55,56)(H,57,61)/t36-,37?,38?,40?,41?,42+,43+,44-,45+,46+,53+,54-/m1/s1
• InChIKey: FFWJVONUVRWJQH-KMEBPOCHSA-N
• XLogP: 11.93
• TPSA: 132.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.35
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate (CID 170112896) is [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCC5CC(/N=C(\N)OC(C)(C)C)C5)CCC5CC(NC(=O)OC(C)(C)C)C5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate?

The InChIKey is FFWJVONUVRWJQH-KMEBPOCHSA-N. The full InChI is InChI=1S/C54H92N4O6/c1-35(2)14-12-15-36(3)44-20-21-45-43-19-18-39-34-42(22-26-53(39,10)46(43)23-27-54(44,45)11)62-48(60)17-13-16-47(59)58(28-24-37-30-40(31-37)56-49(55)63-51(4,5)6)29-25-38-32-41(33-38)57-50(61)64-52(7,8)9/h18,35-38,40-46H,12-17,19-34H2,1-11H3,(H2,55,56)(H,57,61)/t36-,37?,38?,40?,41?,42+,43+,44-,45+,46+,53+,54-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate?

[(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate has a molecular weight of 893.35 g/mol, XLogP of 11.93, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 170112896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).