[1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate

C42H56O15 — CID 162853716

About [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate

[1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate (PubChem CID 162853716) has the molecular formula C42H56O15 and a molecular weight of 800.89 g/mol. Its IUPAC name is [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate.

Molecular Properties

• Compound Name: [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate
• PubChem CID: 162853716
• Molecular Formula: C42H56O15
• Molecular Weight: 800.89 g/mol
• Exact Mass: 800.36
• IUPAC Name: [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate
• SMILES: C=C1C(OC(=O)CC)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(OC(=O)c2ccccc2)C2(O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(=O)C(C)C
• InChI: InChI=1S/C42H56O15/c1-13-30(47)54-33-24(5)32(55-38(48)22(2)3)31-36(52-26(7)44)41(12,57-28(9)46)21-42(31,50)35(56-39(49)29-17-15-14-16-18-29)23(4)19-20-40(10,11)37(53-27(8)45)34(33)51-25(6)43/h14-20,22-23,31-37,50H,5,13,21H2,1-4,6-12H3
• InChIKey: NVJSYINAOZEQLR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 204.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.89
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate?

The IUPAC name of [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate (CID 162853716) is [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate.

What is the SMILES notation for [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate?

The canonical SMILES for [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate is C=C1C(OC(=O)CC)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(OC(=O)c2ccccc2)C2(O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(=O)C(C)C.

What is the InChIKey of [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate?

The InChIKey is NVJSYINAOZEQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O15/c1-13-30(47)54-33-24(5)32(55-38(48)22(2)3)31-36(52-26(7)44)41(12,57-28(9)46)21-42(31,50)35(56-39(49)29-17-15-14-16-18-29)23(4)19-20-40(10,11)37(53-27(8)45)34(33)51-25(6)43/h14-20,22-23,31-37,50H,5,13,21H2,1-4,6-12H3.

What are the key properties of [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate?

[1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate has a molecular weight of 800.89 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate is sourced from PubChem (CID 162853716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).