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

C33H44O13 — CID 146035634

IUPAC[(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)C2(OC(C)=O)C[C@@](C)(O)C(OC(C)=O)C2[C@@H]1OC(C)=O
InChIInChI=1S/C33H44O13/c1-12-16(2)30(40)45-26-25(43-20(6)35)18(4)24(42-19(5)34)23-29(44-21(7)36)32(11,41)15-33(23,46-22(8)37)27(38)17(3)13-14-31(9,10)28(26)39/h12-14,17,23-26,29,41H,4,15H2,1-3,5-11H3/b14-13+,16-12+/t17-,23?,24-,25?,26-,29?,32-,33?/m1/s1
InChIKeyOACSANJOUKCFPQ-PVBPVNKHSA-N
MW648.70 g/mol
LogP2.66
Rot. Bonds6

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

[(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate (PubChem CID 146035634) has the molecular formula C33H44O13 and a molecular weight of 648.70 g/mol. Its IUPAC name is [(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate
PubChem CID146035634
Molecular FormulaC33H44O13
Molecular Weight648.70 g/mol
Exact Mass648.28
IUPAC Name[(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)C2(OC(C)=O)C[C@@](C)(O)C(OC(C)=O)C2[C@@H]1OC(C)=O
InChIInChI=1S/C33H44O13/c1-12-16(2)30(40)45-26-25(43-20(6)35)18(4)24(42-19(5)34)23-29(44-21(7)36)32(11,41)15-33(23,46-22(8)37)27(38)17(3)13-14-31(9,10)28(26)39/h12-14,17,23-26,29,41H,4,15H2,1-3,5-11H3/b14-13+,16-12+/t17-,23?,24-,25?,26-,29?,32-,33?/m1/s1
InChIKeyOACSANJOUKCFPQ-PVBPVNKHSA-N
XLogP2.66
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate (CID 146035634) is [(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate is C=C1C(OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)C2(OC(C)=O)C[C@@](C)(O)C(OC(C)=O)C2[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate?
The InChIKey is OACSANJOUKCFPQ-PVBPVNKHSA-N. The full InChI is InChI=1S/C33H44O13/c1-12-16(2)30(40)45-26-25(43-20(6)35)18(4)24(42-19(5)34)23-29(44-21(7)36)32(11,41)15-33(23,46-22(8)37)27(38)17(3)13-14-31(9,10)28(26)39/h12-14,17,23-26,29,41H,4,15H2,1-3,5-11H3/b14-13+,16-12+/t17-,23?,24-,25?,26-,29?,32-,33?/m1/s1.
What are the key properties of [(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate?
[(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate has a molecular weight of 648.70 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 146035634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).