8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate

C47H73NO6 — CID 146877385

About 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate

8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate (PubChem CID 146877385) has the molecular formula C47H73NO6 and a molecular weight of 748.10 g/mol. Its IUPAC name is 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate.

Molecular Properties

• Compound Name: 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
• PubChem CID: 146877385
• Molecular Formula: C47H73NO6
• Molecular Weight: 748.10 g/mol
• Exact Mass: 747.54
• IUPAC Name: 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)[C@H](CCCCCC(=O)OCc5ccccc5)NC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C47H73NO6/c1-32(2)16-15-17-33(3)38-24-25-39-37-23-22-35-30-36(26-28-46(35,7)40(37)27-29-47(38,39)8)53-43(50)41(48-44(51)54-45(4,5)6)20-13-10-14-21-42(49)52-31-34-18-11-9-12-19-34/h9,11-12,18-19,22,32-33,36-41H,10,13-17,20-21,23-31H2,1-8H3,(H,48,51)/t33-,36+,37?,38-,39?,40?,41+,46+,47-/m1/s1
• InChIKey: SQUCQYDWFDKCPN-OGJHDWKSSA-N
• XLogP: 11.53
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.10
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate?

The IUPAC name of 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate (CID 146877385) is 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate.

What is the SMILES notation for 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate?

The canonical SMILES for 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)[C@H](CCCCCC(=O)OCc5ccccc5)NC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate?

The InChIKey is SQUCQYDWFDKCPN-OGJHDWKSSA-N. The full InChI is InChI=1S/C47H73NO6/c1-32(2)16-15-17-33(3)38-24-25-39-37-23-22-35-30-36(26-28-46(35,7)40(37)27-29-47(38,39)8)53-43(50)41(48-44(51)54-45(4,5)6)20-13-10-14-21-42(49)52-31-34-18-11-9-12-19-34/h9,11-12,18-19,22,32-33,36-41H,10,13-17,20-21,23-31H2,1-8H3,(H,48,51)/t33-,36+,37?,38-,39?,40?,41+,46+,47-/m1/s1.

What are the key properties of 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate?

8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate has a molecular weight of 748.10 g/mol, XLogP of 11.53, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate is sourced from PubChem (CID 146877385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).