(Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one

C27H32O8 — CID 46883431

IUPAC(Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one
SMILESC/C=C(/C)C(=O)[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@]1(C)O)OCO3
InChIInChI=1S/C27H32O8/c1-8-13(2)22(28)21-16-11-18-25(35-12-34-18)26(33-7)20(16)19-15(9-14(3)27(21,4)30)10-17(31-5)24(32-6)23(19)29/h8,10-11,14,21,29-30H,9,12H2,1-7H3/b13-8-/t14-,21+,27-/m0/s1
InChIKeyKBYDHOPBQPIANF-OQJDONTRSA-N
MW484.55 g/mol
LogP4.38
Rot. Bonds5

About (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one

(Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one (PubChem CID 46883431) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one
PubChem CID46883431
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name(Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one
SMILESC/C=C(/C)C(=O)[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@]1(C)O)OCO3
InChIInChI=1S/C27H32O8/c1-8-13(2)22(28)21-16-11-18-25(35-12-34-18)26(33-7)20(16)19-15(9-14(3)27(21,4)30)10-17(31-5)24(32-6)23(19)29/h8,10-11,14,21,29-30H,9,12H2,1-7H3/b13-8-/t14-,21+,27-/m0/s1
InChIKeyKBYDHOPBQPIANF-OQJDONTRSA-N
XLogP4.38
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one?
The IUPAC name of (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one (CID 46883431) is (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one?
The canonical SMILES for (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one is C/C=C(/C)C(=O)[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@]1(C)O)OCO3.
What is the InChIKey of (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one?
The InChIKey is KBYDHOPBQPIANF-OQJDONTRSA-N. The full InChI is InChI=1S/C27H32O8/c1-8-13(2)22(28)21-16-11-18-25(35-12-34-18)26(33-7)20(16)19-15(9-14(3)27(21,4)30)10-17(31-5)24(32-6)23(19)29/h8,10-11,14,21,29-30H,9,12H2,1-7H3/b13-8-/t14-,21+,27-/m0/s1.
What are the key properties of (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one?
(Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one has a molecular weight of 484.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one is sourced from PubChem (CID 46883431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).