[(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate

C32H40O14S2 — CID 11125399

IUPAC[(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OCc3ccccc3)c1OC)C[C@@](O)(COS(C)(=O)=O)[C@@](O)(COS(C)(=O)=O)C2
InChIInChI=1S/C32H40O14S2/c1-39-23-13-21-15-31(33,18-45-47(6,35)36)32(34,19-46-48(7,37)38)16-22-14-24(40-2)28(44-17-20-11-9-8-10-12-20)30(43-5)26(22)25(21)29(42-4)27(23)41-3/h8-14,33-34H,15-19H2,1-7H3/t31-,32+/m0/s1
InChIKeyDNHIEXFBZUJPNF-AJQTZOPKSA-N
MW712.79 g/mol
LogP2.49
Rot. Bonds14

About [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate

[(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate (PubChem CID 11125399) has the molecular formula C32H40O14S2 and a molecular weight of 712.79 g/mol. Its IUPAC name is [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate
PubChem CID11125399
Molecular FormulaC32H40O14S2
Molecular Weight712.79 g/mol
Exact Mass712.19
IUPAC Name[(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OCc3ccccc3)c1OC)C[C@@](O)(COS(C)(=O)=O)[C@@](O)(COS(C)(=O)=O)C2
InChIInChI=1S/C32H40O14S2/c1-39-23-13-21-15-31(33,18-45-47(6,35)36)32(34,19-46-48(7,37)38)16-22-14-24(40-2)28(44-17-20-11-9-8-10-12-20)30(43-5)26(22)25(21)29(42-4)27(23)41-3/h8-14,33-34H,15-19H2,1-7H3/t31-,32+/m0/s1
InChIKeyDNHIEXFBZUJPNF-AJQTZOPKSA-N
XLogP2.49
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
CID 10907605
[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol
CID 11135117
sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 54600730
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)-(2,6-dimethylphenyl)methanone
CID 22719952
[(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
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
(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
(5-fluoro-3-methoxy-2-phenylmethoxyphenyl)boronic acid
CID 164896021
(2-chloro-6-methoxyphenyl)-(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)methanone
CID 15430946

Frequently Asked Questions

What is the IUPAC name of [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate?
The IUPAC name of [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate (CID 11125399) is [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate.
What is the SMILES notation for [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate?
The canonical SMILES for [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate is COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OCc3ccccc3)c1OC)C[C@@](O)(COS(C)(=O)=O)[C@@](O)(COS(C)(=O)=O)C2.
What is the InChIKey of [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate?
The InChIKey is DNHIEXFBZUJPNF-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H40O14S2/c1-39-23-13-21-15-31(33,18-45-47(6,35)36)32(34,19-46-48(7,37)38)16-22-14-24(40-2)28(44-17-20-11-9-8-10-12-20)30(43-5)26(22)25(21)29(42-4)27(23)41-3/h8-14,33-34H,15-19H2,1-7H3/t31-,32+/m0/s1.
What are the key properties of [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate?
[(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate has a molecular weight of 712.79 g/mol, XLogP of 2.49, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate is sourced from PubChem (CID 11125399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).