1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate

C50H77NO6 — CID 66763342

About 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate (PubChem CID 66763342) has the molecular formula C50H77NO6 and a molecular weight of 788.17 g/mol. Its IUPAC name is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate
• PubChem CID: 66763342
• Molecular Formula: C50H77NO6
• Molecular Weight: 788.17 g/mol
• Exact Mass: 787.58
• IUPAC Name: 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNC(C)=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@@](OC(=O)CC(C)(C)CC(=O)OCc6ccccc6)(C(C)(C)CO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C50H77NO6/c1-33(2)36-20-23-49(31-51-34(3)53)26-25-47(11)37(42(36)49)18-19-39-46(10)24-27-50(44(6,7)32-52,45(8,9)38(46)21-22-48(39,47)12)57-41(55)29-43(4,5)28-40(54)56-30-35-16-14-13-15-17-35/h13-17,36-39,42,52H,1,18-32H2,2-12H3,(H,51,53)/t36-,37+,38-,39?,42+,46-,47+,48+,49+,50+/m0/s1
• InChIKey: QEXDRSBYACVTDE-PNBRLEEJSA-N
• XLogP: 10.63
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.17
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate?

The IUPAC name of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate (CID 66763342) is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate.

What is the SMILES notation for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate?

The canonical SMILES for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate is C=C(C)[C@@H]1CC[C@]2(CNC(C)=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@@](OC(=O)CC(C)(C)CC(=O)OCc6ccccc6)(C(C)(C)CO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate?

The InChIKey is QEXDRSBYACVTDE-PNBRLEEJSA-N. The full InChI is InChI=1S/C50H77NO6/c1-33(2)36-20-23-49(31-51-34(3)53)26-25-47(11)37(42(36)49)18-19-39-46(10)24-27-50(44(6,7)32-52,45(8,9)38(46)21-22-48(39,47)12)57-41(55)29-43(4,5)28-40(54)56-30-35-16-14-13-15-17-35/h13-17,36-39,42,52H,1,18-32H2,2-12H3,(H,51,53)/t36-,37+,38-,39?,42+,46-,47+,48+,49+,50+/m0/s1.

What are the key properties of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate?

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate has a molecular weight of 788.17 g/mol, XLogP of 10.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-(acetamidomethyl)-9-(1-hydroxy-2-methylpropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] 5-O-benzyl 3,3-dimethylpentanedioate is sourced from PubChem (CID 66763342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).