methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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

C34H34BrNO15 — CID 58041536

IUPACmethyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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
SMILESCOC(=O)c1c(C)c(Br)c2c(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@@H](O)[C@H]1CO)C4=O
InChIInChI=1S/C34H34BrNO15/c1-10-19(32(46)49-4)27(43)22-14(23(10)35)7-18(39)34(50-5)30(45)21-13(29(44)33(22,34)47)6-12-20(26(21)42)17(38)8-16(24(12)40)36-31-15(9-37)25(41)28(48-3)11(2)51-31/h6,8,11,15,18,25,28,31,36-37,39,41-43,47H,7,9H2,1-5H3/t11-,15+,18+,25-,28-,31-,33-,34+/m0/s1
InChIKeySQSYAGJDTMGUFA-HRSLYDLQSA-N
MW776.54 g/mol
LogP0.11
Rot. Bonds6

About methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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 58041536) has the molecular formula C34H34BrNO15 and a molecular weight of 776.54 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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 Namemethyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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 CID58041536
Molecular FormulaC34H34BrNO15
Molecular Weight776.54 g/mol
Exact Mass775.11
IUPAC Namemethyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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
SMILESCOC(=O)c1c(C)c(Br)c2c(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@@H](O)[C@H]1CO)C4=O
InChIInChI=1S/C34H34BrNO15/c1-10-19(32(46)49-4)27(43)22-14(23(10)35)7-18(39)34(50-5)30(45)21-13(29(44)33(22,34)47)6-12-20(26(21)42)17(38)8-16(24(12)40)36-31-15(9-37)25(41)28(48-3)11(2)51-31/h6,8,11,15,18,25,28,31,36-37,39,41-43,47H,7,9H2,1-5H3/t11-,15+,18+,25-,28-,31-,33-,34+/m0/s1
InChIKeySQSYAGJDTMGUFA-HRSLYDLQSA-N
XLogP0.11
TPSA255.68 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.54
LogP ≤ 50.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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 58041536) is methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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)c(Br)c2c(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@@H](O)[C@H]1CO)C4=O.
What is the InChIKey of methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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 SQSYAGJDTMGUFA-HRSLYDLQSA-N. The full InChI is InChI=1S/C34H34BrNO15/c1-10-19(32(46)49-4)27(43)22-14(23(10)35)7-18(39)34(50-5)30(45)21-13(29(44)33(22,34)47)6-12-20(26(21)42)17(38)8-16(24(12)40)36-31-15(9-37)25(41)28(48-3)11(2)51-31/h6,8,11,15,18,25,28,31,36-37,39,41-43,47H,7,9H2,1-5H3/t11-,15+,18+,25-,28-,31-,33-,34+/m0/s1.
What are the key properties of methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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 776.54 g/mol, XLogP of 0.11, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-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 58041536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).