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

C29H30O14 — CID 71204877

IUPACmethyl 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
SMILESCOC(=O)Cc1c(OC2CC(O)C(O)C(C)O2)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)C(O)C1(O)C3=O
InChIInChI=1S/C29H30O14/c1-10-13(7-19(32)41-4)16(43-20-8-15(30)23(33)11(2)42-20)6-12-5-14-22(24(34)21(10)12)27(37)28(38)18(31)9-17(40-3)26(36)29(28,39)25(14)35/h5-6,9,11,15,20,23,26,30,33-34,36,38-39H,7-8H2,1-4H3/t11?,15?,20?,23?,26?,28-,29?/m1/s1
InChIKeyVXTFKURJRLNZPB-ZNKJWDSFSA-N
MW602.55 g/mol
LogP-0.88
Rot. Bonds5

About 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

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 (PubChem CID 71204877) has the molecular formula C29H30O14 and a molecular weight of 602.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71204877
Molecular FormulaC29H30O14
Molecular Weight602.55 g/mol
Exact Mass602.16
IUPAC Namemethyl 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
SMILESCOC(=O)Cc1c(OC2CC(O)C(O)C(C)O2)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)C(O)C1(O)C3=O
InChIInChI=1S/C29H30O14/c1-10-13(7-19(32)41-4)16(43-20-8-15(30)23(33)11(2)42-20)6-12-5-14-22(24(34)21(10)12)27(37)28(38)18(31)9-17(40-3)26(36)29(28,39)25(14)35/h5-6,9,11,15,20,23,26,30,33-34,36,38-39H,7-8H2,1-4H3/t11?,15?,20?,23?,26?,28-,29?/m1/s1
InChIKeyVXTFKURJRLNZPB-ZNKJWDSFSA-N
XLogP-0.88
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cc1c(OC2CC(O)C(O)C(C)O2)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)C(O)C1(O)C3=O.
What is the InChIKey of 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?
The InChIKey is VXTFKURJRLNZPB-ZNKJWDSFSA-N. The full InChI is InChI=1S/C29H30O14/c1-10-13(7-19(32)41-4)16(43-20-8-15(30)23(33)11(2)42-20)6-12-5-14-22(24(34)21(10)12)27(37)28(38)18(31)9-17(40-3)26(36)29(28,39)25(14)35/h5-6,9,11,15,20,23,26,30,33-34,36,38-39H,7-8H2,1-4H3/t11?,15?,20?,23?,26?,28-,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 602.55 g/mol, XLogP of -0.88, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71204877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).