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

C32H42O14 — CID 138404379

IUPAC[(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
SMILESC=C1C(OC(C)=O)C(OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)[C@H](OC(C)=O)C2[C@@H]1OC(C)=O
InChIInChI=1S/C32H42O14/c1-15-12-13-30(9,10)28(40)26(43-19(5)35)25(42-18(4)34)16(2)24(41-17(3)33)23-29(44-20(6)36)31(11,45-21(7)37)14-32(23,27(15)39)46-22(8)38/h12-13,15,23-26,29H,2,14H2,1,3-11H3/b13-12+/t15-,23?,24-,25?,26?,29-,31?,32?/m1/s1
InChIKeyOFUTZNNUWRTXHO-OGKAYDSMSA-N
MW650.67 g/mol
LogP2.28
Rot. Bonds6

About [(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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 138404379) has the molecular formula C32H42O14 and a molecular weight of 650.67 g/mol. Its IUPAC name is [(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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 CID138404379
Molecular FormulaC32H42O14
Molecular Weight650.67 g/mol
Exact Mass650.26
IUPAC Name[(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
SMILESC=C1C(OC(C)=O)C(OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)[C@H](OC(C)=O)C2[C@@H]1OC(C)=O
InChIInChI=1S/C32H42O14/c1-15-12-13-30(9,10)28(40)26(43-19(5)35)25(42-18(4)34)16(2)24(41-17(3)33)23-29(44-20(6)36)31(11,45-21(7)37)14-32(23,27(15)39)46-22(8)38/h12-13,15,23-26,29H,2,14H2,1,3-11H3/b13-12+/t15-,23?,24-,25?,26?,29-,31?,32?/m1/s1
InChIKeyOFUTZNNUWRTXHO-OGKAYDSMSA-N
XLogP2.28
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
(1,3a,10,11-tetraacetyloxy-2-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 133052545
[(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
[(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102339563
[(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate
CID 102017567
[(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate
CID 162917029
[(1R,2R,3aR,5R,6E,11R,13R,13aS)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-2-yl] benzoate
CID 53359848
[(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate
CID 162926750
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 155555831
[(6Z)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 167994103
[(1S,2S,3aR,5R,10R,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] benzoate
CID 163069564
[1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 85404540

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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 138404379) is [(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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=C1C(OC(C)=O)C(OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)[C@H](OC(C)=O)C2[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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 OFUTZNNUWRTXHO-OGKAYDSMSA-N. The full InChI is InChI=1S/C32H42O14/c1-15-12-13-30(9,10)28(40)26(43-19(5)35)25(42-18(4)34)16(2)24(41-17(3)33)23-29(44-20(6)36)31(11,45-21(7)37)14-32(23,27(15)39)46-22(8)38/h12-13,15,23-26,29H,2,14H2,1,3-11H3/b13-12+/t15-,23?,24-,25?,26?,29-,31?,32?/m1/s1.
What are the key properties of [(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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 650.67 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6E,13S,13aS)-1,2,3a,10,11-pentaacetyloxy-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 138404379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).