Podophyllotoxin, 4 beta-deoxy

HCID 332808

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Basic information

CAS: 17301-90-5
Standard SMILES: COc1cc([C@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
InChIKey: ZGLXUQQMLLIKAN-MRFFXTKBSA-N
Molecular formula: C22H22O7
Average molar mass: 398.4 g/mol
Monoisotopic mass: 398.13655304

Overview

AC1L7BX0 has been reported in Platycladus orientalis with data available.

Names & identifiers

Preferred name: Podophyllotoxin, 4 beta-deoxy
IUPAC: (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

Names & synonyms

17301-90-5AC1L7BX0PODOPHYLLOTOXIN, 4 BETA-DEOXYCHEMBL3244930DTXSID70318503NSC332044NSC-332044(5S,5aR,8aR)-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)-one

Database identifiers

CAS: 17301-90-5
PubChem CID: 332808
DTXSID: DTXSID70318503
ChEMBL: CHEMBL3244930
Nikkaji: J360.511F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 72.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 29
Formal charge: 0
Complexity: 598

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