[(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate

C27H34O9 — CID 45484597

IUPAC[(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc(O)c(OC)c2O)C[C@H](C)[C@@]1(C)O
InChIInChI=1S/C27H34O9/c1-9-13(2)26(30)36-25-16-12-18(32-5)23(34-7)24(35-8)20(16)19-15(10-14(3)27(25,4)31)11-17(28)22(33-6)21(19)29/h9,11-12,14,25,28-29,31H,10H2,1-8H3/b13-9+/t14-,25-,27+/m0/s1
InChIKeyXTROLKZKTBHOSR-HAJWCSPSSA-N
MW502.56 g/mol
LogP4.29
Rot. Bonds6

About [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate

[(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate (PubChem CID 45484597) has the molecular formula C27H34O9 and a molecular weight of 502.56 g/mol. Its IUPAC name is [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate
PubChem CID45484597
Molecular FormulaC27H34O9
Molecular Weight502.56 g/mol
Exact Mass502.22
IUPAC Name[(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc(O)c(OC)c2O)C[C@H](C)[C@@]1(C)O
InChIInChI=1S/C27H34O9/c1-9-13(2)26(30)36-25-16-12-18(32-5)23(34-7)24(35-8)20(16)19-15(10-14(3)27(25,4)31)11-17(28)22(33-6)21(19)29/h9,11-12,14,25,28-29,31H,10H2,1-8H3/b13-9+/t14-,25-,27+/m0/s1
InChIKeyXTROLKZKTBHOSR-HAJWCSPSSA-N
XLogP4.29
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate (CID 45484597) is [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc(O)c(OC)c2O)C[C@H](C)[C@@]1(C)O.
What is the InChIKey of [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate?
The InChIKey is XTROLKZKTBHOSR-HAJWCSPSSA-N. The full InChI is InChI=1S/C27H34O9/c1-9-13(2)26(30)36-25-16-12-18(32-5)23(34-7)24(35-8)20(16)19-15(10-14(3)27(25,4)31)11-17(28)22(33-6)21(19)29/h9,11-12,14,25,28-29,31H,10H2,1-8H3/b13-9+/t14-,25-,27+/m0/s1.
What are the key properties of [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate?
[(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate has a molecular weight of 502.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 45484597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).