methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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

C36H38N2O16 — CID 56601787

IUPACmethyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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
SMILESCOC(=O)c1c(C)cc2c(c1OCC(N)=O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)C4=O
InChIInChI=1S/C36H38N2O16/c1-12-7-14-8-19(40)36(52-6)32(46)23-16(31(45)35(36,48)24(14)29(53-11-20(37)41)21(12)34(47)51-5)9-15-22(26(23)43)18(39)10-17(25(15)42)38-33-30(50-4)27(44)28(49-3)13(2)54-33/h7,9-10,13,19,27-28,30,33,38,40,43-44,48H,8,11H2,1-6H3,(H2,37,41)/t13-,19+,27+,28-,30+,33-,35-,36+/m0/s1
InChIKeyFGGFLJYTMWUVIO-SSSZAMGHSA-N
MW754.70 g/mol
LogP-1.09
Rot. Bonds9

About methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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

methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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 (PubChem CID 56601787) has the molecular formula C36H38N2O16 and a molecular weight of 754.70 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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.

Molecular Properties

Compound Namemethyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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
PubChem CID56601787
Molecular FormulaC36H38N2O16
Molecular Weight754.70 g/mol
Exact Mass754.22
IUPAC Namemethyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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
SMILESCOC(=O)c1c(C)cc2c(c1OCC(N)=O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)C4=O
InChIInChI=1S/C36H38N2O16/c1-12-7-14-8-19(40)36(52-6)32(46)23-16(31(45)35(36,48)24(14)29(53-11-20(37)41)21(12)34(47)51-5)9-15-22(26(23)43)18(39)10-17(25(15)42)38-33-30(50-4)27(44)28(49-3)13(2)54-33/h7,9-10,13,19,27-28,30,33,38,40,43-44,48H,8,11H2,1-6H3,(H2,37,41)/t13-,19+,27+,28-,30+,33-,35-,36+/m0/s1
InChIKeyFGGFLJYTMWUVIO-SSSZAMGHSA-N
XLogP-1.09
TPSA276.77 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.70
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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?
The IUPAC name of methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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 56601787) is methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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.
What is the SMILES notation for methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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?
The canonical SMILES for methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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 is COC(=O)c1c(C)cc2c(c1OCC(N)=O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)C4=O.
What is the InChIKey of methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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?
The InChIKey is FGGFLJYTMWUVIO-SSSZAMGHSA-N. The full InChI is InChI=1S/C36H38N2O16/c1-12-7-14-8-19(40)36(52-6)32(46)23-16(31(45)35(36,48)24(14)29(53-11-20(37)41)21(12)34(47)51-5)9-15-22(26(23)43)18(39)10-17(25(15)42)38-33-30(50-4)27(44)28(49-3)13(2)54-33/h7,9-10,13,19,27-28,30,33,38,40,43-44,48H,8,11H2,1-6H3,(H2,37,41)/t13-,19+,27+,28-,30+,33-,35-,36+/m0/s1.
What are the key properties of methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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?
methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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 has a molecular weight of 754.70 g/mol, XLogP of -1.09, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-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 is sourced from PubChem (CID 56601787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).