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

C34H34N2O15 — CID 158340197

About methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 158340197) 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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 158340197
• 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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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(=NO)[C@H]1CO)C4=O
• InChI: InChI=1S/C34H34N2O15/c1-11-6-13-7-19(39)34(50-5)30(44)22-15(29(43)33(34,46)23(13)27(42)20(11)32(45)49-4)8-14-21(26(22)41)18(38)9-17(25(14)40)35-31-16(10-37)24(36-47)28(48-3)12(2)51-31/h6,8-9,12,16,19,28,31,35,37,39,41-42,46-47H,7,10H2,1-5H3/t12-,16+,19+,28-,31-,33-,34+/m0/s1
• InChIKey: IVQQLBSLYAGDIT-RATWUKHNSA-N
• XLogP: -0.19
• TPSA: 268.04 Ų
• H-Bond Donors: 7
• 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	-0.19
H-Bond Donors ≤ 5	7
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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 158340197) is methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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(=NO)[C@H]1CO)C4=O.

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

The InChIKey is IVQQLBSLYAGDIT-RATWUKHNSA-N. The full InChI is InChI=1S/C34H34N2O15/c1-11-6-13-7-19(39)34(50-5)30(44)22-15(29(43)33(34,46)23(13)27(42)20(11)32(45)49-4)8-14-21(26(22)41)18(38)9-17(25(14)40)35-31-16(10-37)24(36-47)28(48-3)12(2)51-31/h6,8-9,12,16,19,28,31,35,37,39,41-42,46-47H,7,10H2,1-5H3/t12-,16+,19+,28-,31-,33-,34+/m0/s1.

What are the key properties of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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 -0.19, 6 rotatable bonds, 7 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,3S,5R,6S)-4-hydroxyimino-3-(hydroxymethyl)-5-methoxy-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 158340197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).