CID 11707381

C35H43N2O12 — CID 11707381

IUPAC—
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](C)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C35H43N2O12/c1-17(36-33(40)48-19-13-34(2,3)37(41)35(4,5)14-19)31(38)49-29-21-12-24-23(46-16-47-24)11-20(21)27(28-22(29)15-45-32(28)39)18-9-25(42-6)30(44-8)26(10-18)43-7/h9-12,17,19,22,27-29H,13-16H2,1-8H3,(H,36,40)/t17-,22-,27+,28-,29-/m0/s1
InChIKeyZCAYSHZVZXVRKP-WOSDSOPKSA-N
MW683.73 g/mol
LogP4.44
Rot. Bonds8

About CID 11707381

CID 11707381 (PubChem CID 11707381) has the molecular formula C35H43N2O12 and a molecular weight of 683.73 g/mol.

Molecular Properties

Compound NameCID 11707381
PubChem CID11707381
Molecular FormulaC35H43N2O12
Molecular Weight683.73 g/mol
Exact Mass683.28
IUPAC Name—
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](C)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C35H43N2O12/c1-17(36-33(40)48-19-13-34(2,3)37(41)35(4,5)14-19)31(38)49-29-21-12-24-23(46-16-47-24)11-20(21)27(28-22(29)15-45-32(28)39)18-9-25(42-6)30(44-8)26(10-18)43-7/h9-12,17,19,22,27-29H,13-16H2,1-8H3,(H,36,40)/t17-,22-,27+,28-,29-/m0/s1
InChIKeyZCAYSHZVZXVRKP-WOSDSOPKSA-N
XLogP4.44
TPSA160.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

CID 52941740
CID 52941740
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
CID 46216806
CID 46216806
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
[(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 127051812
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-nitrobenzoate
CID 45033636
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] pyridine-3-carboxylate
CID 71819030
9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid
CID 71727696
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] undecanoate
CID 71727587
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 15336522

Frequently Asked Questions

What is the IUPAC name of CID 11707381?
The IUPAC name of CID 11707381 (CID 11707381) is not available.
What is the SMILES notation for CID 11707381?
The canonical SMILES for CID 11707381 is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](C)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of CID 11707381?
The InChIKey is ZCAYSHZVZXVRKP-WOSDSOPKSA-N. The full InChI is InChI=1S/C35H43N2O12/c1-17(36-33(40)48-19-13-34(2,3)37(41)35(4,5)14-19)31(38)49-29-21-12-24-23(46-16-47-24)11-20(21)27(28-22(29)15-45-32(28)39)18-9-25(42-6)30(44-8)26(10-18)43-7/h9-12,17,19,22,27-29H,13-16H2,1-8H3,(H,36,40)/t17-,22-,27+,28-,29-/m0/s1.
What are the key properties of CID 11707381?
CID 11707381 has a molecular weight of 683.73 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11707381 is sourced from PubChem (CID 11707381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).