(6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone

C35H40O16 — CID 154705439

IUPAC(6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone
SMILESCOC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@@]1(O)[C@H](O[C@H]2CC[C@H](O[C@H]4C[C@@](C)(O)[C@H](O)[C@H](C)O4)[C@@H](C)O2)C(=O)C(C(C)=O)=C(O)[C@@]1(O)C3=O
InChIInChI=1S/C35H40O16/c1-12-16-10-34(45)32(51-20-8-7-18(14(3)48-20)50-21-11-33(5,44)29(41)15(4)49-21)28(40)23(13(2)36)30(42)35(34,46)31(43)24(16)27(39)25-17(37)9-19(47-6)26(38)22(12)25/h9,14-15,18,20-21,29,32,39,41-42,44-46H,7-8,10-11H2,1-6H3/t14-,15+,18+,20+,21+,29-,32-,33-,34-,35-/m1/s1
InChIKeyUCKWCLQUJHYALZ-FSCMAJLMSA-N
MW716.69 g/mol
LogP0.34
Rot. Bonds6

About (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone

(6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone (PubChem CID 154705439) has the molecular formula C35H40O16 and a molecular weight of 716.69 g/mol. Its IUPAC name is (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone.

Molecular Properties

Compound Name(6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone
PubChem CID154705439
Molecular FormulaC35H40O16
Molecular Weight716.69 g/mol
Exact Mass716.23
IUPAC Name(6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone
SMILESCOC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@@]1(O)[C@H](O[C@H]2CC[C@H](O[C@H]4C[C@@](C)(O)[C@H](O)[C@H](C)O4)[C@@H](C)O2)C(=O)C(C(C)=O)=C(O)[C@@]1(O)C3=O
InChIInChI=1S/C35H40O16/c1-12-16-10-34(45)32(51-20-8-7-18(14(3)48-20)50-21-11-33(5,44)29(41)15(4)49-21)28(40)23(13(2)36)30(42)35(34,46)31(43)24(16)27(39)25-17(37)9-19(47-6)26(38)22(12)25/h9,14-15,18,20-21,29,32,39,41-42,44-46H,7-8,10-11H2,1-6H3/t14-,15+,18+,20+,21+,29-,32-,33-,34-,35-/m1/s1
InChIKeyUCKWCLQUJHYALZ-FSCMAJLMSA-N
XLogP0.34
TPSA252.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.69
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone with MolForge

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Related Compounds

[6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate
CID 163061947
(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 10495914
(1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione
CID 153274305
(1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl) acetate
CID 72501183
(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
CID 139586535
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate
CID 162964157
methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
CID 11786450
3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione
CID 163003258
[6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 162821128
(2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 90131162
(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
CID 139589590

Frequently Asked Questions

What is the IUPAC name of (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone?
The IUPAC name of (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone (CID 154705439) is (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone.
What is the SMILES notation for (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone?
The canonical SMILES for (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone is COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@@]1(O)[C@H](O[C@H]2CC[C@H](O[C@H]4C[C@@](C)(O)[C@H](O)[C@H](C)O4)[C@@H](C)O2)C(=O)C(C(C)=O)=C(O)[C@@]1(O)C3=O.
What is the InChIKey of (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone?
The InChIKey is UCKWCLQUJHYALZ-FSCMAJLMSA-N. The full InChI is InChI=1S/C35H40O16/c1-12-16-10-34(45)32(51-20-8-7-18(14(3)48-20)50-21-11-33(5,44)29(41)15(4)49-21)28(40)23(13(2)36)30(42)35(34,46)31(43)24(16)27(39)25-17(37)9-19(47-6)26(38)22(12)25/h9,14-15,18,20-21,29,32,39,41-42,44-46H,7-8,10-11H2,1-6H3/t14-,15+,18+,20+,21+,29-,32-,33-,34-,35-/m1/s1.
What are the key properties of (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone?
(6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone has a molecular weight of 716.69 g/mol, XLogP of 0.34, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone is sourced from PubChem (CID 154705439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).