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

C31H34O15 — CID 10416763

IUPACmethyl (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
SMILESCOC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O
InChIInChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(38)43-6)46-29-22(34)24(42-5)23(41-4)12(2)45-29)8-14-20(21(18)33)27(37)31(44-7)17(32)10-16(40-3)26(36)30(31,39)25(14)35/h8-10,12,22-24,26,29,33-34,36,39H,1-7H3/t12-,22+,23-,24-,26+,29-,30+,31+/m0/s1
InChIKeyATXJXGVGALFDOB-LNENUYDRSA-N
MW646.60 g/mol
LogP0.12
Rot. Bonds7

About 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

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 (PubChem CID 10416763) has the molecular formula C31H34O15 and a molecular weight of 646.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10416763
Molecular FormulaC31H34O15
Molecular Weight646.60 g/mol
Exact Mass646.19
IUPAC Namemethyl (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
SMILESCOC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O
InChIInChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(38)43-6)46-29-22(34)24(42-5)23(41-4)12(2)45-29)8-14-20(21(18)33)27(37)31(44-7)17(32)10-16(40-3)26(36)30(31,39)25(14)35/h8-10,12,22-24,26,29,33-34,36,39H,1-7H3/t12-,22+,23-,24-,26+,29-,30+,31+/m0/s1
InChIKeyATXJXGVGALFDOB-LNENUYDRSA-N
XLogP0.12
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 50.12
H-Bond Donors ≤ 54
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O.
What is the InChIKey of 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?
The InChIKey is ATXJXGVGALFDOB-LNENUYDRSA-N. The full InChI is InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(38)43-6)46-29-22(34)24(42-5)23(41-4)12(2)45-29)8-14-20(21(18)33)27(37)31(44-7)17(32)10-16(40-3)26(36)30(31,39)25(14)35/h8-10,12,22-24,26,29,33-34,36,39H,1-7H3/t12-,22+,23-,24-,26+,29-,30+,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 646.60 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10416763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).