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

C41H41NO16 — CID 123991010

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

methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 123991010) has the molecular formula C41H41NO16 and a molecular weight of 803.77 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 123991010
• Molecular Formula: C41H41NO16
• Molecular Weight: 803.77 g/mol
• Exact Mass: 803.24
• IUPAC Name: methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• SMILES: COC(=O)c1c(C)cc2c(c1OCc1ccc(O)cc1)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)CC(=N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4=O
• InChI: InChI=1S/C41H41NO16/c1-16-10-19-11-26(46)41(56-5)37(51)29-22(36(50)40(41,53)30(19)35(27(16)39(52)55-4)57-15-18-6-8-20(44)9-7-18)12-21-28(33(29)49)25(45)13-24(31(21)47)42-38-23(14-43)32(48)34(54-3)17(2)58-38/h6-10,12,17,23,26,32,34,38,43-44,46,48-49,53H,11,13-15H2,1-5H3/t17-,23+,26+,32-,34-,38-,40-,41+/m0/s1
• InChIKey: RUPBXIJBMLTENG-CWRBGRLNSA-N
• XLogP: 1.28
• TPSA: 265.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.77
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 123991010) is methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-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)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The canonical SMILES for methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is COC(=O)c1c(C)cc2c(c1OCc1ccc(O)cc1)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)CC(=N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4=O.

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

The InChIKey is RUPBXIJBMLTENG-CWRBGRLNSA-N. The full InChI is InChI=1S/C41H41NO16/c1-16-10-19-11-26(46)41(56-5)37(51)29-22(36(50)40(41,53)30(19)35(27(16)39(52)55-4)57-15-18-6-8-20(44)9-7-18)12-21-28(33(29)49)25(45)13-24(31(21)47)42-38-23(14-43)32(48)34(54-3)17(2)58-38/h6-10,12,17,23,26,32,34,38,43-44,46,48-49,53H,11,13-15H2,1-5H3/t17-,23+,26+,32-,34-,38-,40-,41+/m0/s1.

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

methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 803.77 g/mol, XLogP of 1.28, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 123991010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).