(3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one

C40H38O10S — CID 169492389

IUPAC(3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
SMILESCOc1cccc2c1[C@@H](O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@](C)(O)C4)cc3c(c1[C@H]2O)C(=O)C[C@](C)(O)C3
InChIInChI=1S/C40H38O10S/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/h5-12,35-38,43-48H,13-16H2,1-4H3/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyUSDHYXUFMLHCFK-OYEZVYLDSA-N
MW710.80 g/mol
LogP4.57
Rot. Bonds4

About (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one

(3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one (PubChem CID 169492389) has the molecular formula C40H38O10S and a molecular weight of 710.80 g/mol. Its IUPAC name is (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one.

Molecular Properties

Compound Name(3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
PubChem CID169492389
Molecular FormulaC40H38O10S
Molecular Weight710.80 g/mol
Exact Mass710.22
IUPAC Name(3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
SMILESCOc1cccc2c1[C@@H](O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@](C)(O)C4)cc3c(c1[C@H]2O)C(=O)C[C@](C)(O)C3
InChIInChI=1S/C40H38O10S/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/h5-12,35-38,43-48H,13-16H2,1-4H3/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyUSDHYXUFMLHCFK-OYEZVYLDSA-N
XLogP4.57
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 54.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one?
The IUPAC name of (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one (CID 169492389) is (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one.
What is the SMILES notation for (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one?
The canonical SMILES for (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one 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(c1[C@H]2O)C(=O)C[C@](C)(O)C3.
What is the InChIKey of (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one?
The InChIKey is USDHYXUFMLHCFK-OYEZVYLDSA-N. The full InChI is InChI=1S/C40H38O10S/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/h5-12,35-38,43-48H,13-16H2,1-4H3/t35-,36-,37+,38+,39+,40+/m0/s1.
What are the key properties of (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one?
(3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one has a molecular weight of 710.80 g/mol, XLogP of 4.57, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,12S)-3,7,12-trihydroxy-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]-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one is sourced from PubChem (CID 169492389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).