methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C34H34ClNO15 — CID 140573899

About methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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 140573899) has the molecular formula C34H34ClNO15 and a molecular weight of 732.09 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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: 140573899
• Molecular Formula: C34H34ClNO15
• Molecular Weight: 732.09 g/mol
• Exact Mass: 731.16
• IUPAC Name: methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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(Cl)=C(NC1OC(C)C(OC)C(O)C1OC)C4=O
• InChI: InChI=1S/C34H34ClNO15/c1-10-7-12-8-15(37)34(50-6)30(44)18-14(29(43)33(34,46)19(12)24(40)16(10)32(45)49-5)9-13-17(23(18)39)25(41)20(35)21(22(13)38)36-31-28(48-4)26(42)27(47-3)11(2)51-31/h7,9,11,15,26-28,31,36-37,39-40,42,46H,8H2,1-6H3/t11?,15-,26?,27?,28?,31?,33+,34-/m1/s1
• InChIKey: IKOGDEOAXICQMT-VYTNUITFSA-N
• XLogP: 0.32
• TPSA: 244.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.09
LogP ≤ 5	0.32
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': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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 140573899) is methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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(Cl)=C(NC1OC(C)C(OC)C(O)C1OC)C4=O.

What is the InChIKey of methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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 IKOGDEOAXICQMT-VYTNUITFSA-N. The full InChI is InChI=1S/C34H34ClNO15/c1-10-7-12-8-15(37)34(50-6)30(44)18-14(29(43)33(34,46)19(12)24(40)16(10)32(45)49-5)9-13-17(23(18)39)25(41)20(35)21(22(13)38)36-31-28(48-4)26(42)27(47-3)11(2)51-31/h7,9,11,15,26-28,31,36-37,39-40,42,46H,8H2,1-6H3/t11?,15-,26?,27?,28?,31?,33+,34-/m1/s1.

What are the key properties of methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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 732.09 g/mol, XLogP of 0.32, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-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 140573899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).