methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate

C33H36O7 — CID 135020135

IUPACmethyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate
SMILESC=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C1=C(C)C(=O)C[C@@]13C1=C4[C@](O)(C[C@H]32)[C@H]2C[C@H]2[C@]4(C)CC(=O)/C1=C\C(=O)OC
InChIInChI=1S/C33H36O7/c1-13-16-7-18(16)31(5)23-12-33(38)20-9-19(20)30(4)10-22(36)17(8-24(37)39-6)27(29(30)33)32(23)11-21(35)14(2)26(32)28(25(13)31)40-15(3)34/h8,16,18-20,23,25,28,38H,1,7,9-12H2,2-6H3/b17-8+/t16-,18-,19-,20+,23+,25-,28-,30+,31-,32+,33+/m1/s1
InChIKeyKHDMYBOPJRSBAE-NCNWNPQZSA-N
MW544.64 g/mol
LogP3.81
Rot. Bonds2

About methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate

methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate (PubChem CID 135020135) has the molecular formula C33H36O7 and a molecular weight of 544.64 g/mol. Its IUPAC name is methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate
PubChem CID135020135
Molecular FormulaC33H36O7
Molecular Weight544.64 g/mol
Exact Mass544.25
IUPAC Namemethyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate
SMILESC=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C1=C(C)C(=O)C[C@@]13C1=C4[C@](O)(C[C@H]32)[C@H]2C[C@H]2[C@]4(C)CC(=O)/C1=C\C(=O)OC
InChIInChI=1S/C33H36O7/c1-13-16-7-18(16)31(5)23-12-33(38)20-9-19(20)30(4)10-22(36)17(8-24(37)39-6)27(29(30)33)32(23)11-21(35)14(2)26(32)28(25(13)31)40-15(3)34/h8,16,18-20,23,25,28,38H,1,7,9-12H2,2-6H3/b17-8+/t16-,18-,19-,20+,23+,25-,28-,30+,31-,32+,33+/m1/s1
InChIKeyKHDMYBOPJRSBAE-NCNWNPQZSA-N
XLogP3.81
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate with MolForge

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Related Compounds

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[(1S,9S)-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-2-yl] acetate
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(2,5,7,9-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78201088
[(1R,2R,9S,10R,12R)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate
CID 163066062
[5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate
CID 163066593
(4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one
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[(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
CID 163035600
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
(10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 78384679
[(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
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methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 2834712
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate (CID 135020135) is methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate is C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C1=C(C)C(=O)C[C@@]13C1=C4[C@](O)(C[C@H]32)[C@H]2C[C@H]2[C@]4(C)CC(=O)/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate?
The InChIKey is KHDMYBOPJRSBAE-NCNWNPQZSA-N. The full InChI is InChI=1S/C33H36O7/c1-13-16-7-18(16)31(5)23-12-33(38)20-9-19(20)30(4)10-22(36)17(8-24(37)39-6)27(29(30)33)32(23)11-21(35)14(2)26(32)28(25(13)31)40-15(3)34/h8,16,18-20,23,25,28,38H,1,7,9-12H2,2-6H3/b17-8+/t16-,18-,19-,20+,23+,25-,28-,30+,31-,32+,33+/m1/s1.
What are the key properties of methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate?
methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate has a molecular weight of 544.64 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate is sourced from PubChem (CID 135020135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).