methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C36H38N2O15 — CID 147795548

About methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 147795548) has the molecular formula C36H38N2O15 and a molecular weight of 738.70 g/mol. Its IUPAC name is methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 147795548
• Molecular Formula: C36H38N2O15
• Molecular Weight: 738.70 g/mol
• Exact Mass: 738.23
• IUPAC Name: methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• SMILES: COC(=O)c1c(C)cc2c(c1OCC(N)=O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(C)[C@H](O)C2)C(=O)C=C(NC1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)C4=O
• InChI: InChI=1S/C36H38N2O15/c1-12-7-14-8-19(40)35(3)32(46)23-16(31(45)36(35,48)24(14)29(52-11-20(37)41)21(12)34(47)51-6)9-15-22(26(23)43)18(39)10-17(25(15)42)38-33-30(50-5)27(44)28(49-4)13(2)53-33/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
• InChIKey: HKMHLPFWGURVGU-SQCUHYBLSA-N
• XLogP: -0.47
• TPSA: 267.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.70
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The IUPAC name of methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 147795548) is methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

What is the SMILES notation for methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The canonical SMILES for methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-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(C)[C@H](O)C2)C(=O)C=C(NC1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)C4=O.

What is the InChIKey of methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The InChIKey is HKMHLPFWGURVGU-SQCUHYBLSA-N. The full InChI is InChI=1S/C36H38N2O15/c1-12-7-14-8-19(40)35(3)32(46)23-16(31(45)36(35,48)24(14)29(52-11-20(37)41)21(12)34(47)51-6)9-15-22(26(23)43)18(39)10-17(25(15)42)38-33-30(50-5)27(44)28(49-4)13(2)53-33/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,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 738.70 g/mol, XLogP of -0.47, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 147795548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).