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

C37H39NO16 — CID 163433033

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

methyl (6R,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 163433033) has the molecular formula C37H39NO16 and a molecular weight of 753.71 g/mol. Its IUPAC name is methyl (6R,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 163433033
• Molecular Formula: C37H39NO16
• Molecular Weight: 753.71 g/mol
• Exact Mass: 753.23
• IUPAC Name: methyl (6R,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• SMILES: COC(=O)COc1c(C(=O)OC)c(C)cc2c1[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(C)[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
• InChI: InChI=1S/C37H39NO16/c1-13-8-15-9-20(40)36(3)33(46)24-17(32(45)37(36,48)25(15)30(22(13)35(47)52-7)53-12-21(41)49-4)10-16-23(27(24)43)19(39)11-18(26(16)42)38-34-31(51-6)28(44)29(50-5)14(2)54-34/h8,10-11,14,20,28-29,31,34,38,40,43-44,48H,9,12H2,1-7H3/t14-,20+,28+,29-,31+,34-,36-,37-/m0/s1
• InChIKey: ASCZRCLRAWGHJY-DZUPCUITSA-N
• XLogP: 0.22
• TPSA: 250.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.71
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of methyl (6R,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 163433033) is methyl (6R,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-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)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The canonical SMILES for methyl (6R,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is COC(=O)COc1c(C(=O)OC)c(C)cc2c1[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(C)[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,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The InChIKey is ASCZRCLRAWGHJY-DZUPCUITSA-N. The full InChI is InChI=1S/C37H39NO16/c1-13-8-15-9-20(40)36(3)33(46)24-17(32(45)37(36,48)25(15)30(22(13)35(47)52-7)53-12-21(41)49-4)10-16-23(27(24)43)19(39)11-18(26(16)42)38-34-31(51-6)28(44)29(50-5)14(2)54-34/h8,10-11,14,20,28-29,31,34,38,40,43-44,48H,9,12H2,1-7H3/t14-,20+,28+,29-,31+,34-,36-,37-/m0/s1.

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

methyl (6R,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 753.71 g/mol, XLogP of 0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aR,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-1-(2-methoxy-2-oxoethoxy)-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 163433033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).