methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate

C29H32O13 — CID 163005588

IUPACmethyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate
SMILESCC=C(C)C(=O)OC1C(=CC(=O)OC)C23COc4c5c(cc(c42)C(OC(C)=O)C(C)C1(C)OC3(O)C(=O)OC)OCO5
InChIInChI=1S/C29H32O13/c1-8-13(2)25(32)41-24-17(10-19(31)35-6)28-11-37-23-20(28)16(9-18-22(23)39-12-38-18)21(40-15(4)30)14(3)27(24,5)42-29(28,34)26(33)36-7/h8-10,14,21,24,34H,11-12H2,1-7H3
InChIKeyOWCDINFBHOPCNP-UHFFFAOYSA-N
MW588.56 g/mol
LogP1.93
Rot. Bonds5

About methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate

methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate (PubChem CID 163005588) has the molecular formula C29H32O13 and a molecular weight of 588.56 g/mol. Its IUPAC name is methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate.

Molecular Properties

Compound Namemethyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate
PubChem CID163005588
Molecular FormulaC29H32O13
Molecular Weight588.56 g/mol
Exact Mass588.18
IUPAC Namemethyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate
SMILESCC=C(C)C(=O)OC1C(=CC(=O)OC)C23COc4c5c(cc(c42)C(OC(C)=O)C(C)C1(C)OC3(O)C(=O)OC)OCO5
InChIInChI=1S/C29H32O13/c1-8-13(2)25(32)41-24-17(10-19(31)35-6)28-11-37-23-20(28)16(9-18-22(23)39-12-38-18)21(40-15(4)30)14(3)27(24,5)42-29(28,34)26(33)36-7/h8-10,14,21,24,34H,11-12H2,1-7H3
InChIKeyOWCDINFBHOPCNP-UHFFFAOYSA-N
XLogP1.93
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate with MolForge

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Related Compounds

(12-acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl) 2-methylbut-2-enoate
CID 162945919
[(5E,7R,8R,9R)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] 2-methylbut-2-enoate
CID 163189387
[4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] 2-methylbut-2-enoate
CID 75049128
methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate
CID 162994127
[14-hydroxy-18,19-dimethoxy-13,14-dimethyl-15-(2-methylbut-2-enoyloxy)-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbut-2-enoate
CID 138112821
(14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate
CID 73324141
[(1S,12R,13S,14S,15S,16R)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl] (Z)-2-methylbut-2-enoate
CID 162904389
(14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl) 2-methylbut-2-enoate
CID 162898456
[(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate
CID 163189802
(11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate
CID 162919694
[(12R,13S,14S,15S)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate
CID 16757389
[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
CID 154723657

Frequently Asked Questions

What is the IUPAC name of methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate?
The IUPAC name of methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate (CID 163005588) is methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate.
What is the SMILES notation for methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate?
The canonical SMILES for methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate is CC=C(C)C(=O)OC1C(=CC(=O)OC)C23COc4c5c(cc(c42)C(OC(C)=O)C(C)C1(C)OC3(O)C(=O)OC)OCO5.
What is the InChIKey of methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate?
The InChIKey is OWCDINFBHOPCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O13/c1-8-13(2)25(32)41-24-17(10-19(31)35-6)28-11-37-23-20(28)16(9-18-22(23)39-12-38-18)21(40-15(4)30)14(3)27(24,5)42-29(28,34)26(33)36-7/h8-10,14,21,24,34H,11-12H2,1-7H3.
What are the key properties of methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate?
methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate has a molecular weight of 588.56 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate is sourced from PubChem (CID 163005588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).