[(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate

C30H40O13 — CID 10698946

About [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate

[(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate (PubChem CID 10698946) has the molecular formula C30H40O13 and a molecular weight of 608.64 g/mol. Its IUPAC name is [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
• PubChem CID: 10698946
• Molecular Formula: C30H40O13
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.25
• IUPAC Name: [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
• SMILES: C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H40O13/c1-14-11-12-28(8,9)26(38)22(36)24(40-17(4)32)15(2)23(39-16(3)31)21-27(41-18(5)33)29(10,42-19(6)34)13-30(21,25(14)37)43-20(7)35/h11-12,14,21-24,27,36H,2,13H2,1,3-10H3/b12-11+/t14-,21+,22-,23+,24+,27-,29-,30-/m1/s1
• InChIKey: UXMPRQRNOHIVHZ-ZRZWBRBWSA-N
• XLogP: 1.71
• TPSA: 185.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate?

The IUPAC name of [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate (CID 10698946) is [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate.

What is the SMILES notation for [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate?

The canonical SMILES for [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate is C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](O)[C@H]1OC(C)=O.

What is the InChIKey of [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate?

The InChIKey is UXMPRQRNOHIVHZ-ZRZWBRBWSA-N. The full InChI is InChI=1S/C30H40O13/c1-14-11-12-28(8,9)26(38)22(36)24(40-17(4)32)15(2)23(39-16(3)31)21-27(41-18(5)33)29(10,42-19(6)34)13-30(21,25(14)37)43-20(7)35/h11-12,14,21-24,27,36H,2,13H2,1,3-10H3/b12-11+/t14-,21+,22-,23+,24+,27-,29-,30-/m1/s1.

What are the key properties of [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate?

[(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate has a molecular weight of 608.64 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate is sourced from PubChem (CID 10698946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).