tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate

C47H72O4Si — CID 140885110

About tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate

tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 140885110) has the molecular formula C47H72O4Si and a molecular weight of 729.18 g/mol. Its IUPAC name is tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 140885110
• Molecular Formula: C47H72O4Si
• Molecular Weight: 729.18 g/mol
• Exact Mass: 728.52
• IUPAC Name: tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1=O
• InChI: InChI=1S/C47H72O4Si/c1-30(2)38-35(48)28-47(29-50-52(14,15)42(6,7)8)27-26-45(12)34(39(38)47)20-21-37-44(11)24-22-33(43(9,10)36(44)23-25-46(37,45)13)31-16-18-32(19-17-31)40(49)51-41(3,4)5/h16-19,22,30,34,36-37H,20-21,23-29H2,1-15H3/t34-,36+,37-,44+,45-,46-,47+/m1/s1
• InChIKey: WXOPAHNYFVFIHK-BTBXKUEQSA-N
• XLogP: 12.64
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.18
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate (CID 140885110) is tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1=O.

What is the InChIKey of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is WXOPAHNYFVFIHK-BTBXKUEQSA-N. The full InChI is InChI=1S/C47H72O4Si/c1-30(2)38-35(48)28-47(29-50-52(14,15)42(6,7)8)27-26-45(12)34(39(38)47)20-21-37-44(11)24-22-33(43(9,10)36(44)23-25-46(37,45)13)31-16-18-32(19-17-31)40(49)51-41(3,4)5/h16-19,22,30,34,36-37H,20-21,23-29H2,1-15H3/t34-,36+,37-,44+,45-,46-,47+/m1/s1.

What are the key properties of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate?

tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 729.18 g/mol, XLogP of 12.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 140885110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).