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

C41H38O10S — CID 163114527

IUPAC(3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione
SMILESCOc1cccc2c1[C@H](O)c1c(Sc3cc4c(c5c3[C@H](OC)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@@H](C)[C@@H]4O)cc3c(c1C2=O)C(=O)C[C@@H](C)[C@@H]3O
InChIInChI=1S/C41H38O10S/c1-16-12-22(42)28-20(36(16)44)14-26(32-34(28)38(46)18-8-6-10-24(49-3)30(18)40(32)48)52-27-15-21-29(23(43)13-17(2)37(21)45)35-33(27)41(51-5)31-19(39(35)47)9-7-11-25(31)50-4/h6-11,14-17,36-37,39-41,44-45,47-48H,12-13H2,1-5H3/t16-,17-,36+,37+,39+,40+,41-/m1/s1
InChIKeyVOUSKLWQDPZYQZ-SDOBDYEISA-N
MW722.81 g/mol
LogP6.12
Rot. Bonds5

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

(3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione (PubChem CID 163114527) has the molecular formula C41H38O10S and a molecular weight of 722.81 g/mol. Its IUPAC name is (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione.

Molecular Properties

Compound Name(3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione
PubChem CID163114527
Molecular FormulaC41H38O10S
Molecular Weight722.81 g/mol
Exact Mass722.22
IUPAC Name(3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione
SMILESCOc1cccc2c1[C@H](O)c1c(Sc3cc4c(c5c3[C@H](OC)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@@H](C)[C@@H]4O)cc3c(c1C2=O)C(=O)C[C@@H](C)[C@@H]3O
InChIInChI=1S/C41H38O10S/c1-16-12-22(42)28-20(36(16)44)14-26(32-34(28)38(46)18-8-6-10-24(49-3)30(18)40(32)48)52-27-15-21-29(23(43)13-17(2)37(21)45)35-33(27)41(51-5)31-19(39(35)47)9-7-11-25(31)50-4/h6-11,14-17,36-37,39-41,44-45,47-48H,12-13H2,1-5H3/t16-,17-,36+,37+,39+,40+,41-/m1/s1
InChIKeyVOUSKLWQDPZYQZ-SDOBDYEISA-N
XLogP6.12
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.81
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

Hatomarubigin D
CID 196899
Donghaesulfin A
CID 146683200
Donghaesulfin B
CID 146683201
Thioangucycline A
CID 169492389
Thioangucycline B
CID 169492390
Thioangucycline C
CID 169492391
Thioangucycline D
CID 169492392
Thioangucycline E
CID 169492393
2-(3,5-Difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione
CID 59342755
10-[(1,11-Dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 78174226
6-Hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate
CID 18991435
6,11-Bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione
CID 18991439

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione?
The IUPAC name of (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione (CID 163114527) is (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione.
What is the SMILES notation for (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione?
The canonical SMILES for (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione is COc1cccc2c1[C@H](O)c1c(Sc3cc4c(c5c3[C@H](OC)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@@H](C)[C@@H]4O)cc3c(c1C2=O)C(=O)C[C@@H](C)[C@@H]3O.
What is the InChIKey of (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione?
The InChIKey is VOUSKLWQDPZYQZ-SDOBDYEISA-N. The full InChI is InChI=1S/C41H38O10S/c1-16-12-22(42)28-20(36(16)44)14-26(32-34(28)38(46)18-8-6-10-24(49-3)30(18)40(32)48)52-27-15-21-29(23(43)13-17(2)37(21)45)35-33(27)41(51-5)31-19(39(35)47)9-7-11-25(31)50-4/h6-11,14-17,36-37,39-41,44-45,47-48H,12-13H2,1-5H3/t16-,17-,36+,37+,39+,40+,41-/m1/s1.
What are the key properties of (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione?
(3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione has a molecular weight of 722.81 g/mol, XLogP of 6.12, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione is sourced from PubChem (CID 163114527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).