(9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol

C23H30O7 — CID 5317812

IUPAC(9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@@](C)(O)C2
InChIInChI=1S/C23H30O7/c1-12-8-13-9-15(24)19(27-4)21(29-6)17(13)18-14(11-23(12,2)25)10-16(26-3)20(28-5)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1
InChIKeyLZUYISWUVHJQPR-MYODQAERSA-N
MW418.49 g/mol
LogP3.59
Rot. Bonds5

About (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol

(9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol (PubChem CID 5317812) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol.

Molecular Properties

Compound Name(9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
PubChem CID5317812
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name(9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@@](C)(O)C2
InChIInChI=1S/C23H30O7/c1-12-8-13-9-15(24)19(27-4)21(29-6)17(13)18-14(11-23(12,2)25)10-16(26-3)20(28-5)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1
InChIKeyLZUYISWUVHJQPR-MYODQAERSA-N
XLogP3.59
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol with MolForge

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Related Compounds

3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
CID 14214005
(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 10455507
(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 38988908
[(9S,10S)-10-hydroxy-3,4,14,15,16-pentamethoxy-9,10-dimethyl-5-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
CID 163190664
[(9R,10R)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 162898758
(9S,10S)-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
CID 163059787
[(8S)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 171318126
[(8S,9R,10S)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 125041175
(9R,10S)-4,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,16-triol
CID 46832246
[(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate
CID 46856029
(9R)-3,4,5,14,15,16-hexamethoxy-9-methyl-10-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 100958787
[(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

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol?
The IUPAC name of (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol (CID 5317812) is (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol.
What is the SMILES notation for (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol?
The canonical SMILES for (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol is COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@@](C)(O)C2.
What is the InChIKey of (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol?
The InChIKey is LZUYISWUVHJQPR-MYODQAERSA-N. The full InChI is InChI=1S/C23H30O7/c1-12-8-13-9-15(24)19(27-4)21(29-6)17(13)18-14(11-23(12,2)25)10-16(26-3)20(28-5)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1.
What are the key properties of (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol?
(9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol has a molecular weight of 418.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol is sourced from PubChem (CID 5317812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).