4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

C40H62O6 — CID 71617160

About 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (PubChem CID 71617160) has the molecular formula C40H62O6 and a molecular weight of 638.93 g/mol. Its IUPAC name is 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

Molecular Properties

• Compound Name: 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• PubChem CID: 71617160
• Molecular Formula: C40H62O6
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.45
• IUPAC Name: 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• SMILES: CC(C)C1=C2C(CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]4CC[C@]23C)[C@@H](C=O)C1=O
• InChI: InChI=1S/C40H62O6/c1-23(2)31-32-24(25(22-41)33(31)43)15-19-39(11)26(32)13-14-28-38(10)18-17-29(37(8,9)27(38)16-20-40(28,39)12)45-30(42)21-36(6,7)34(44)46-35(3,4)5/h22-29H,13-21H2,1-12H3/t24?,25-,26-,27+,28-,29+,38+,39-,40-/m1/s1
• InChIKey: LKQOOISJDHEKLM-HPLIPUKXSA-N
• XLogP: 8.69
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The IUPAC name of 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (CID 71617160) is 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

What is the SMILES notation for 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The canonical SMILES for 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is CC(C)C1=C2C(CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]4CC[C@]23C)[C@@H](C=O)C1=O.

What is the InChIKey of 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The InChIKey is LKQOOISJDHEKLM-HPLIPUKXSA-N. The full InChI is InChI=1S/C40H62O6/c1-23(2)31-32-24(25(22-41)33(31)43)15-19-39(11)26(32)13-14-28-38(10)18-17-29(37(8,9)27(38)16-20-40(28,39)12)45-30(42)21-36(6,7)34(44)46-35(3,4)5/h22-29H,13-21H2,1-12H3/t24?,25-,26-,27+,28-,29+,38+,39-,40-/m1/s1.

What are the key properties of 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate has a molecular weight of 638.93 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is sourced from PubChem (CID 71617160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).