methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate

C32H34O15 — CID 10372165

IUPACmethyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate
SMILESCOC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)C(=O)[C@]1(O)C3=O
InChIInChI=1S/C32H34O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,30,34,39H,1-8H3/t13-,23-,24+,25+,30-,31+,32+/m0/s1
InChIKeyMJSZOVKYEBNDOP-YJEIVBOESA-N
MW658.61 g/mol
LogP0.99
Rot. Bonds8

About methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate

methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate (PubChem CID 10372165) has the molecular formula C32H34O15 and a molecular weight of 658.61 g/mol. Its IUPAC name is methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate
PubChem CID10372165
Molecular FormulaC32H34O15
Molecular Weight658.61 g/mol
Exact Mass658.19
IUPAC Namemethyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate
SMILESCOC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)C(=O)[C@]1(O)C3=O
InChIInChI=1S/C32H34O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,30,34,39H,1-8H3/t13-,23-,24+,25+,30-,31+,32+/m0/s1
InChIKeyMJSZOVKYEBNDOP-YJEIVBOESA-N
XLogP0.99
TPSA199.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.61
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate with MolForge

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Related Compounds

methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate
CID 139589011
methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
CID 10416763
methyl (6aR,7S,10aR)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
CID 86289506
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
4,4a,11,12a-tetrahydroxy-3-methoxy-10-methyl-8-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4H-tetracene-1,5,12-trione
CID 146682611
methyl 2-[(10aR)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracen-2-yl]acetate
CID 71204877
methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate
CID 15869849
methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate
CID 163096871
methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123936205
methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 140573891
methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 58041536
methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123429074

Frequently Asked Questions

What is the IUPAC name of methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate?
The IUPAC name of methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate (CID 10372165) is methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate.
What is the SMILES notation for methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate?
The canonical SMILES for methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate is COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)C(=O)[C@]1(O)C3=O.
What is the InChIKey of methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate?
The InChIKey is MJSZOVKYEBNDOP-YJEIVBOESA-N. The full InChI is InChI=1S/C32H34O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,30,34,39H,1-8H3/t13-,23-,24+,25+,30-,31+,32+/m0/s1.
What are the key properties of methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate?
methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate has a molecular weight of 658.61 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate is sourced from PubChem (CID 10372165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).