methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate

C43H52O16 — CID 162813220

IUPACmethyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC(C)C(C)(O)C(=O)OC3C(C(=O)OC)=CCCC4(C)OC4C4OC(=O)C(=C)C4C3OC(C)=O)CC(OC(=O)C(C)=CC)C12
InChIInChI=1S/C43H52O16/c1-11-21(3)36(45)55-29-19-26(15-12-14-20(2)18-28-30(29)22(4)37(46)56-28)39(48)53-24(6)43(9,51)41(50)58-32-27(40(49)52-10)16-13-17-42(8)35(59-42)34-31(23(5)38(47)57-34)33(32)54-25(7)44/h11,15-16,18,24,28-35,51H,4-5,12-14,17,19H2,1-3,6-10H3
InChIKeyKXMUMSKQDSKOCB-UHFFFAOYSA-N
MW824.87 g/mol
LogP3.69
Rot. Bonds9

About methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate

methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate (PubChem CID 162813220) has the molecular formula C43H52O16 and a molecular weight of 824.87 g/mol. Its IUPAC name is methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
PubChem CID162813220
Molecular FormulaC43H52O16
Molecular Weight824.87 g/mol
Exact Mass824.33
IUPAC Namemethyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC(C)C(C)(O)C(=O)OC3C(C(=O)OC)=CCCC4(C)OC4C4OC(=O)C(=C)C4C3OC(C)=O)CC(OC(=O)C(C)=CC)C12
InChIInChI=1S/C43H52O16/c1-11-21(3)36(45)55-29-19-26(15-12-14-20(2)18-28-30(29)22(4)37(46)56-28)39(48)53-24(6)43(9,51)41(50)58-32-27(40(49)52-10)16-13-17-42(8)35(59-42)34-31(23(5)38(47)57-34)33(32)54-25(7)44/h11,15-16,18,24,28-35,51H,4-5,12-14,17,19H2,1-3,6-10H3
InChIKeyKXMUMSKQDSKOCB-UHFFFAOYSA-N
XLogP3.69
TPSA216.86 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.87
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-3-chloro-2-hydroxy-2-methylbutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 125115536
methyl (1S,2R,4R,7E,9S,10R,11R)-9-acetyloxy-10-[(2S,3S)-3-chloro-2-hydroxy-2-methylbutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 51693124
methyl (3aR,4R,6E,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162858165
methyl (1S,2S,4R,7E,9S,10S,11R)-10-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162980497
methyl (3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-4-(3-chloro-2-hydroxy-2-methylbutanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 102004572
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 95400936
(6E,10Z)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 90473376
(4R,6Z,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 23844086
(3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 162924583
methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
CID 162932695
methyl (3aR,4R,5R,6E,10E,11aR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 146014776

Frequently Asked Questions

What is the IUPAC name of methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate?
The IUPAC name of methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate (CID 162813220) is methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate.
What is the SMILES notation for methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate?
The canonical SMILES for methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate is C=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC(C)C(C)(O)C(=O)OC3C(C(=O)OC)=CCCC4(C)OC4C4OC(=O)C(=C)C4C3OC(C)=O)CC(OC(=O)C(C)=CC)C12.
What is the InChIKey of methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate?
The InChIKey is KXMUMSKQDSKOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52O16/c1-11-21(3)36(45)55-29-19-26(15-12-14-20(2)18-28-30(29)22(4)37(46)56-28)39(48)53-24(6)43(9,51)41(50)58-32-27(40(49)52-10)16-13-17-42(8)35(59-42)34-31(23(5)38(47)57-34)33(32)54-25(7)44/h11,15-16,18,24,28-35,51H,4-5,12-14,17,19H2,1-3,6-10H3.
What are the key properties of methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate?
methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate has a molecular weight of 824.87 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate is sourced from PubChem (CID 162813220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).