(3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C40H34O10S — CID 169492391

IUPAC(3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCOc1cccc2c1C(=O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@](C)(O)C4)cc3c(c1C2=O)C(=O)C[C@](C)(O)C3
InChIInChI=1S/C40H34O10S/c1-39(47)13-17-11-25(31-33(27(17)21(41)15-39)35(43)19-7-5-9-23(49-3)29(19)37(31)45)51-26-12-18-14-40(2,48)16-22(42)28(18)34-32(26)38(46)30-20(36(34)44)8-6-10-24(30)50-4/h5-12,35,37,43,45,47-48H,13-16H2,1-4H3/t35-,37+,39+,40+/m0/s1
InChIKeyNPLPRNXPEQEIDR-DFWIGGPXSA-N
MW706.77 g/mol
LogP4.87
Rot. Bonds4

About (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 169492391) has the molecular formula C40H34O10S and a molecular weight of 706.77 g/mol. Its IUPAC name is (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PubChem CID169492391
Molecular FormulaC40H34O10S
Molecular Weight706.77 g/mol
Exact Mass706.19
IUPAC Name(3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCOc1cccc2c1C(=O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@](C)(O)C4)cc3c(c1C2=O)C(=O)C[C@](C)(O)C3
InChIInChI=1S/C40H34O10S/c1-39(47)13-17-11-25(31-33(27(17)21(41)15-39)35(43)19-7-5-9-23(49-3)29(19)37(31)45)51-26-12-18-14-40(2,48)16-22(42)28(18)34-32(26)38(46)30-20(36(34)44)8-6-10-24(30)50-4/h5-12,35,37,43,45,47-48H,13-16H2,1-4H3/t35-,37+,39+,40+/m0/s1
InChIKeyNPLPRNXPEQEIDR-DFWIGGPXSA-N
XLogP4.87
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 169492391) is (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is COc1cccc2c1C(=O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@](C)(O)C4)cc3c(c1C2=O)C(=O)C[C@](C)(O)C3.
What is the InChIKey of (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is NPLPRNXPEQEIDR-DFWIGGPXSA-N. The full InChI is InChI=1S/C40H34O10S/c1-39(47)13-17-11-25(31-33(27(17)21(41)15-39)35(43)19-7-5-9-23(49-3)29(19)37(31)45)51-26-12-18-14-40(2,48)16-22(42)28(18)34-32(26)38(46)30-20(36(34)44)8-6-10-24(30)50-4/h5-12,35,37,43,45,47-48H,13-16H2,1-4H3/t35-,37+,39+,40+/m0/s1.
What are the key properties of (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
(3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 706.77 g/mol, XLogP of 4.87, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 169492391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).