[(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

C27H30O10 — CID 162904389

IUPAC[(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
SMILESC/C=C(/C)C(=O)O[C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(=O)C(OC)=C(OC)[C@@]31COc3c4c(cc2c31)OCO4
InChIInChI=1S/C27H30O10/c1-7-12(2)23(29)36-24-25(4,30)13(3)18-14-8-16-20(35-11-34-16)21-17(14)26(10-33-21)22(32-6)19(31-5)15(28)9-27(24,26)37-18/h7-8,13,18,24,30H,9-11H2,1-6H3/b12-7-/t13-,18+,24-,25-,26-,27-/m0/s1
InChIKeyCFYJAQXOLYNIFQ-HMROKTDTSA-N
MW514.53 g/mol
LogP2.61
Rot. Bonds4

About [(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

[(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 (PubChem CID 162904389) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162904389
Molecular FormulaC27H30O10
Molecular Weight514.53 g/mol
Exact Mass514.18
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)O[C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(=O)C(OC)=C(OC)[C@@]31COc3c4c(cc2c31)OCO4
InChIInChI=1S/C27H30O10/c1-7-12(2)23(29)36-24-25(4,30)13(3)18-14-8-16-20(35-11-34-16)21-17(14)26(10-33-21)22(32-6)19(31-5)15(28)9-27(24,26)37-18/h7-8,13,18,24,30H,9-11H2,1-6H3/b12-7-/t13-,18+,24-,25-,26-,27-/m0/s1
InChIKeyCFYJAQXOLYNIFQ-HMROKTDTSA-N
XLogP2.61
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate
CID 102226060
(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
(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
[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
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
[(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
[(1S,12S,13R,14S)-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-12-yl] (E)-2-methylbut-2-enoate
CID 171935455
(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-12-yl) (E)-2-methylbut-2-enoate
CID 14755539
[(1S,13R,14R,15E)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate
CID 5478964
[(11R,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] 2-methylbut-2-enoate
CID 3001654

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)O[C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(=O)C(OC)=C(OC)[C@@]31COc3c4c(cc2c31)OCO4.
What is the InChIKey of [(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?
The InChIKey is CFYJAQXOLYNIFQ-HMROKTDTSA-N. The full InChI is InChI=1S/C27H30O10/c1-7-12(2)23(29)36-24-25(4,30)13(3)18-14-8-16-20(35-11-34-16)21-17(14)26(10-33-21)22(32-6)19(31-5)15(28)9-27(24,26)37-18/h7-8,13,18,24,30H,9-11H2,1-6H3/b12-7-/t13-,18+,24-,25-,26-,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 514.53 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162904389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).