(1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol

C23H28O7 — CID 162928828

IUPAC(1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H]1CO[C@@H]2[C@H]1C
InChIInChI=1S/C23H28O7/c1-11-13-7-12-8-15(24)20(26-3)22(28-5)17(12)18-14(19(11)30-10-13)9-16(25-2)21(27-4)23(18)29-6/h8-9,11,13,19,24H,7,10H2,1-6H3/t11-,13-,19+/m0/s1
InChIKeyXJUOGJHZZOCIGO-MJLGCCKJSA-N
MW416.47 g/mol
LogP3.98
Rot. Bonds5

About (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol

(1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol (PubChem CID 162928828) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol.

Molecular Properties

Compound Name(1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol
PubChem CID162928828
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H]1CO[C@@H]2[C@H]1C
InChIInChI=1S/C23H28O7/c1-11-13-7-12-8-15(24)20(26-3)22(28-5)17(12)18-14(19(11)30-10-13)9-16(25-2)21(27-4)23(18)29-6/h8-9,11,13,19,24H,7,10H2,1-6H3/t11-,13-,19+/m0/s1
InChIKeyXJUOGJHZZOCIGO-MJLGCCKJSA-N
XLogP3.98
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol with MolForge

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Related Compounds

(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene
CID 162986275
(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
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
(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
(11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
CID 75072483
[(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
(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
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
[(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 14605168
(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
CID 102004694

Frequently Asked Questions

What is the IUPAC name of (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol?
The IUPAC name of (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol (CID 162928828) is (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol.
What is the SMILES notation for (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol?
The canonical SMILES for (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol is COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H]1CO[C@@H]2[C@H]1C.
What is the InChIKey of (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol?
The InChIKey is XJUOGJHZZOCIGO-MJLGCCKJSA-N. The full InChI is InChI=1S/C23H28O7/c1-11-13-7-12-8-15(24)20(26-3)22(28-5)17(12)18-14(19(11)30-10-13)9-16(25-2)21(27-4)23(18)29-6/h8-9,11,13,19,24H,7,10H2,1-6H3/t11-,13-,19+/m0/s1.
What are the key properties of (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol?
(1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol has a molecular weight of 416.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol is sourced from PubChem (CID 162928828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).