4',4''-Dihydroxyanigorootin

Name: 4',4''-Dihydroxyanigorootin — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₈H₂₂O₈ — CID 22297174

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

SMILESO=C1c2c(-c3ccc(O)cc3)ccc3ccc4c(c23)C2C3c5c(ccc6ccc(-c7ccc(O)cc7)c(c56)C(=O)C3(O)O4)OC12O

InChIInChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H

InChIKeyMQHLUOTXEDJGPU-UHFFFAOYSA-N

MW606.59 g/mol

LogP6.16

Rot. Bonds2

About 4',4''-Dihydroxyanigorootin

4',4''-Dihydroxyanigorootin (PubChem CID 22297174) has the molecular formula C₃₈H₂₂O₈ and a molecular weight of 606.59 g/mol. Its IUPAC name is 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione.

Molecular Properties

Compound Name	4',4''-Dihydroxyanigorootin
PubChem CID	22297174
Molecular Formula	C₃₈H₂₂O₈
Molecular Weight	606.59 g/mol
Exact Mass	606.13
IUPAC Name	1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
SMILES	O=C1c2c(-c3ccc(O)cc3)ccc3ccc4c(c23)C2C3c5c(ccc6ccc(-c7ccc(O)cc7)c(c56)C(=O)C3(O)O4)OC12O
InChI	InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H
InChIKey	MQHLUOTXEDJGPU-UHFFFAOYSA-N
XLogP	6.16
TPSA	133.52 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4',4''-Dihydroxyanigorootin?

The IUPAC name of 4',4''-Dihydroxyanigorootin (CID 22297174) is 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione.

What is the SMILES notation for 4',4''-Dihydroxyanigorootin?

The canonical SMILES for 4',4''-Dihydroxyanigorootin is O=C1c2c(-c3ccc(O)cc3)ccc3ccc4c(c23)C2C3c5c(ccc6ccc(-c7ccc(O)cc7)c(c56)C(=O)C3(O)O4)OC12O.

What is the InChIKey of 4',4''-Dihydroxyanigorootin?

The InChIKey is MQHLUOTXEDJGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H.

What are the key properties of 4',4''-Dihydroxyanigorootin?

4',4''-Dihydroxyanigorootin has a molecular weight of 606.59 g/mol, XLogP of 6.16, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4',4''-Dihydroxyanigorootin is sourced from PubChem (CID 22297174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 22297174 — identifiers, structure, computed properties (public domain)

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