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

C29H32O13 — CID 146682611

IUPAC4,4a,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
SMILESCOC1=CC(=O)C2(O)C(=O)c3c(cc4cc(O[C@@H]5O[C@H](C)[C@@H](OC)[C@H](OC)[C@@H]5OC)cc(C)c4c3O)C(=O)C2(O)C1O
InChIInChI=1S/C29H32O13/c1-11-7-14(42-27-23(40-6)22(39-5)21(38-4)12(2)41-27)8-13-9-15-19(20(31)18(11)13)26(34)28(35)17(30)10-16(37-3)25(33)29(28,36)24(15)32/h7-10,12,21-23,25,27,31,33,35-36H,1-6H3/t12-,21-,22+,23+,25?,27+,28?,29?/m1/s1
InChIKeyYJAVYCWOHQXQFR-BDEZBQFBSA-N
MW588.56 g/mol
LogP0.34
Rot. Bonds6

About 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

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 (PubChem CID 146682611) has the molecular formula C29H32O13 and a molecular weight of 588.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4a,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
PubChem CID146682611
Molecular FormulaC29H32O13
Molecular Weight588.56 g/mol
Exact Mass588.18
IUPAC Name4,4a,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
SMILESCOC1=CC(=O)C2(O)C(=O)c3c(cc4cc(O[C@@H]5O[C@H](C)[C@@H](OC)[C@H](OC)[C@@H]5OC)cc(C)c4c3O)C(=O)C2(O)C1O
InChIInChI=1S/C29H32O13/c1-11-7-14(42-27-23(40-6)22(39-5)21(38-4)12(2)41-27)8-13-9-15-19(20(31)18(11)13)26(34)28(35)17(30)10-16(37-3)25(33)29(28,36)24(15)32/h7-10,12,21-23,25,27,31,33,35-36H,1-6H3/t12-,21-,22+,23+,25?,27+,28?,29?/m1/s1
InChIKeyYJAVYCWOHQXQFR-BDEZBQFBSA-N
XLogP0.34
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=CC(=O)C2(O)C(=O)c3c(cc4cc(O[C@@H]5O[C@H](C)[C@@H](OC)[C@H](OC)[C@@H]5OC)cc(C)c4c3O)C(=O)C2(O)C1O.
What is the InChIKey of 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?
The InChIKey is YJAVYCWOHQXQFR-BDEZBQFBSA-N. The full InChI is InChI=1S/C29H32O13/c1-11-7-14(42-27-23(40-6)22(39-5)21(38-4)12(2)41-27)8-13-9-15-19(20(31)18(11)13)26(34)28(35)17(30)10-16(37-3)25(33)29(28,36)24(15)32/h7-10,12,21-23,25,27,31,33,35-36H,1-6H3/t12-,21-,22+,23+,25?,27+,28?,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 588.56 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146682611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).