CID 52941740

C34H41N2O11 — CID 52941740

IUPAC—
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@H](C)NC(=O)OC1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C34H41N2O11/c1-17(35-32(39)46-21-13-33(2,3)36(40)34(4,5)14-21)30(37)47-29-25(41-6)10-19(11-26(29)42-7)27-22-12-24-23(44-16-45-24)9-18(22)8-20-15-43-31(38)28(20)27/h9-12,17,20-21,27-28H,8,13-16H2,1-7H3,(H,35,39)/t17-,20-,27+,28-/m0/s1
InChIKeyIJMYYSJMCZTROF-DCUXWYIKSA-N
MW653.71 g/mol
LogP4.30
Rot. Bonds7

About CID 52941740

CID 52941740 (PubChem CID 52941740) has the molecular formula C34H41N2O11 and a molecular weight of 653.71 g/mol.

Molecular Properties

Compound NameCID 52941740
PubChem CID52941740
Molecular FormulaC34H41N2O11
Molecular Weight653.71 g/mol
Exact Mass653.27
IUPAC Name—
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@H](C)NC(=O)OC1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C34H41N2O11/c1-17(35-32(39)46-21-13-33(2,3)36(40)34(4,5)14-21)30(37)47-29-25(41-6)10-19(11-26(29)42-7)27-22-12-24-23(44-16-45-24)9-18(22)8-20-15-43-31(38)28(20)27/h9-12,17,20-21,27-28H,8,13-16H2,1-7H3,(H,35,39)/t17-,20-,27+,28-/m0/s1
InChIKeyIJMYYSJMCZTROF-DCUXWYIKSA-N
XLogP4.30
TPSA150.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 11707381
CID 11707381
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] N-phenylcarbamate
CID 10141899
CID 46216806
CID 46216806
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
(5R,5aR)-5-(3,4-dihydroxy-5-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10429221
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate
CID 57382192
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate
CID 10146529
methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
CID 11123318
2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 127042594
(5R,5aR,8aR)-5-(2-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 139235908
5-[4-[2-(4-aminophenyl)ethyl]-3,5-dimethoxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 171535272
(3aS,4R,9aR)-6,7-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
CID 10937909

Frequently Asked Questions

What is the IUPAC name of CID 52941740?
The IUPAC name of CID 52941740 (CID 52941740) is not available.
What is the SMILES notation for CID 52941740?
The canonical SMILES for CID 52941740 is COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@H](C)NC(=O)OC1CC(C)(C)N([O])C(C)(C)C1.
What is the InChIKey of CID 52941740?
The InChIKey is IJMYYSJMCZTROF-DCUXWYIKSA-N. The full InChI is InChI=1S/C34H41N2O11/c1-17(35-32(39)46-21-13-33(2,3)36(40)34(4,5)14-21)30(37)47-29-25(41-6)10-19(11-26(29)42-7)27-22-12-24-23(44-16-45-24)9-18(22)8-20-15-43-31(38)28(20)27/h9-12,17,20-21,27-28H,8,13-16H2,1-7H3,(H,35,39)/t17-,20-,27+,28-/m0/s1.
What are the key properties of CID 52941740?
CID 52941740 has a molecular weight of 653.71 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52941740 is sourced from PubChem (CID 52941740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).