Picropodophyllin-1-ethyl ether

HCID 129404

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Basic information

CAS: 106709-55-1
Standard SMILES: CCO[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)OC[C@@H]21)OCO3
InChIKey: STGBBEULPHACPI-RGXPITOMSA-N
Molecular formula: C24H26O8
Average molar mass: 442.5 g/mol
Monoisotopic mass: 442.16276778

Overview

isolated from Diphylleia sinensis; structure in first source

Names & identifiers

Preferred name: Picropodophyllin-1-ethyl ether
IUPAC: (5R,5aR,8aS,9R)-5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
English name: picropodophyllin-1-ethyl ether
Molecular formula: C24H26O8
Molecular weight: 442.45844

Names & synonyms

Picropodophyllin-1-ethyl ether106709-55-1DTXSID10147738RefChem:174195DTXCID6070229(5R-(5alpha,5aalpha,8aalpha,9alpha))-9-Ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one(5R,5aS,8aR,9R)-9-Ethoxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-oneFuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5aalpha,8aalpha,9alpha))-

Database identifiers

CAS: 106709-55-1
PubChem CID: 129404
DTXSID: DTXSID10147738

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 81.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 32
Formal charge: 0
Complexity: 658

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