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

C34H34N2O15 — CID 56601004

About methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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 56601004) has the molecular formula C34H34N2O15 and a molecular weight of 710.65 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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 Name: methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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: 56601004
• Molecular Formula: C34H34N2O15
• Molecular Weight: 710.65 g/mol
• Exact Mass: 710.20
• IUPAC Name: methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• SMILES: COC(=O)c1c(C)cc2c(c1O)[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(=N\O)[C@H]1OC)C4=O
• InChI: InChI=1S/C34H34N2O15/c1-11-7-13-8-18(38)34(50-6)30(43)21-15(29(42)33(34,45)22(13)26(41)19(11)32(44)49-5)9-14-20(25(21)40)17(37)10-16(24(14)39)35-31-28(48-4)23(36-46)27(47-3)12(2)51-31/h7,9-10,12,18,27-28,31,35,38,40-41,45-46H,8H2,1-6H3/b36-23+/t12-,18+,27-,28+,31-,33-,34+/m0/s1
• InChIKey: CLNOSZJOOOVIEK-LLFHACBDSA-N
• XLogP: 0.22
• TPSA: 257.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.65
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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 56601004) is methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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(c1O)[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(=N\O)[C@H]1OC)C4=O.

What is the InChIKey of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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 CLNOSZJOOOVIEK-LLFHACBDSA-N. The full InChI is InChI=1S/C34H34N2O15/c1-11-7-13-8-18(38)34(50-6)30(43)21-15(29(42)33(34,45)22(13)26(41)19(11)32(44)49-5)9-14-20(25(21)40)17(37)10-16(24(14)39)35-31-28(48-4)23(36-46)27(47-3)12(2)51-31/h7,9-10,12,18,27-28,31,35,38,40-41,45-46H,8H2,1-6H3/b36-23+/t12-,18+,27-,28+,31-,33-,34+/m0/s1.

What are the key properties of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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 710.65 g/mol, XLogP of 0.22, 6 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4E,5R,6S)-4-hydroxyimino-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 56601004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).