(3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione

C40H36O10S — CID 169492390

IUPAC(3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione
SMILESCOc1cccc2c1[C@@H](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/C40H36O10S/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/h5-12,35,37-38,43,45-48H,13-16H2,1-4H3/t35-,37+,38+,39+,40+/m0/s1
InChIKeyHKMDGBLVBSZZGX-QANDYNDUSA-N
MW708.79 g/mol
LogP4.72
Rot. Bonds4

About (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione

(3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione (PubChem CID 169492390) has the molecular formula C40H36O10S and a molecular weight of 708.79 g/mol. Its IUPAC name is (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione.

Molecular Properties

Compound Name(3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione
PubChem CID169492390
Molecular FormulaC40H36O10S
Molecular Weight708.79 g/mol
Exact Mass708.20
IUPAC Name(3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione
SMILESCOc1cccc2c1[C@@H](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/C40H36O10S/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/h5-12,35,37-38,43,45-48H,13-16H2,1-4H3/t35-,37+,38+,39+,40+/m0/s1
InChIKeyHKMDGBLVBSZZGX-QANDYNDUSA-N
XLogP4.72
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione?
The IUPAC name of (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione (CID 169492390) is (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione.
What is the SMILES notation for (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione?
The canonical SMILES for (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione is COc1cccc2c1[C@@H](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,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione?
The InChIKey is HKMDGBLVBSZZGX-QANDYNDUSA-N. The full InChI is InChI=1S/C40H36O10S/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/h5-12,35,37-38,43,45-48H,13-16H2,1-4H3/t35-,37+,38+,39+,40+/m0/s1.
What are the key properties of (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione?
(3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione has a molecular weight of 708.79 g/mol, XLogP of 4.72, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-3,7-dihydroxy-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]-4,7-dihydro-2H-benzo[a]anthracene-1,12-dione is sourced from PubChem (CID 169492390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).