(3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one

C42H42O10S — CID 146683201

IUPAC(3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one
SMILESCOc1cccc2c1[C@@H](OC)c1c(Sc3cc4c(c5c3[C@@H](OC)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@@H](C)[C@@H]4O)cc3c(c1[C@H]2O)C(=O)C[C@@H](C)[C@@H]3O
InChIInChI=1S/C42H42O10S/c1-17-13-23(43)29-21(37(17)45)15-27(33-35(29)39(47)19-9-7-11-25(49-3)31(19)41(33)51-5)53-28-16-22-30(24(44)14-18(2)38(22)46)36-34(28)42(52-6)32-20(40(36)48)10-8-12-26(32)50-4/h7-12,15-18,37-42,45-48H,13-14H2,1-6H3/t17-,18-,37+,38+,39+,40+,41-,42+/m1/s1
InChIKeyCAABZWMUMPQUKQ-IPJKXJCGSA-N
MW738.86 g/mol
LogP6.63
Rot. Bonds6

About (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one

(3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one (PubChem CID 146683201) has the molecular formula C42H42O10S and a molecular weight of 738.86 g/mol. Its IUPAC name is (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one.

Molecular Properties

Compound Name(3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one
PubChem CID146683201
Molecular FormulaC42H42O10S
Molecular Weight738.86 g/mol
Exact Mass738.25
IUPAC Name(3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one
SMILESCOc1cccc2c1[C@@H](OC)c1c(Sc3cc4c(c5c3[C@@H](OC)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@@H](C)[C@@H]4O)cc3c(c1[C@H]2O)C(=O)C[C@@H](C)[C@@H]3O
InChIInChI=1S/C42H42O10S/c1-17-13-23(43)29-21(37(17)45)15-27(33-35(29)39(47)19-9-7-11-25(49-3)31(19)41(33)51-5)53-28-16-22-30(24(44)14-18(2)38(22)46)36-34(28)42(52-6)32-20(40(36)48)10-8-12-26(32)50-4/h7-12,15-18,37-42,45-48H,13-14H2,1-6H3/t17-,18-,37+,38+,39+,40+,41-,42+/m1/s1
InChIKeyCAABZWMUMPQUKQ-IPJKXJCGSA-N
XLogP6.63
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.86
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one?
The IUPAC name of (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one (CID 146683201) is (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one.
What is the SMILES notation for (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one?
The canonical SMILES for (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one is COc1cccc2c1[C@@H](OC)c1c(Sc3cc4c(c5c3[C@@H](OC)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@@H](C)[C@@H]4O)cc3c(c1[C@H]2O)C(=O)C[C@@H](C)[C@@H]3O.
What is the InChIKey of (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one?
The InChIKey is CAABZWMUMPQUKQ-IPJKXJCGSA-N. The full InChI is InChI=1S/C42H42O10S/c1-17-13-23(43)29-21(37(17)45)15-27(33-35(29)39(47)19-9-7-11-25(49-3)31(19)41(33)51-5)53-28-16-22-30(24(44)14-18(2)38(22)46)36-34(28)42(52-6)32-20(40(36)48)10-8-12-26(32)50-4/h7-12,15-18,37-42,45-48H,13-14H2,1-6H3/t17-,18-,37+,38+,39+,40+,41-,42+/m1/s1.
What are the key properties of (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one?
(3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one has a molecular weight of 738.86 g/mol, XLogP of 6.63, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one is sourced from PubChem (CID 146683201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).