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

C34H35NO15 — CID 127030769

IUPACmethyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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
SMILESCOC(=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(NC1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O
InChIInChI=1S/C34H35NO15/c1-11-7-13-8-18(37)34(49-6)30(43)21-15(29(42)33(34,45)22(13)25(40)19(11)32(44)48-5)9-14-20(24(21)39)17(36)10-16(23(14)38)35-31-28(47-4)26(41)27(46-3)12(2)50-31/h7,9-10,12,18,26-28,31,35,37,39-41,45H,8H2,1-6H3/t12-,18-,26+,27-,28+,31?,33-,34-/m1/s1
InChIKeyQAXIGMXDHAMYPV-VDHVXQHASA-N
MW697.65 g/mol
LogP-0.25
Rot. Bonds6

About methyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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 127030769) has the molecular formula C34H35NO15 and a molecular weight of 697.65 g/mol. Its IUPAC name is methyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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 Namemethyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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 CID127030769
Molecular FormulaC34H35NO15
Molecular Weight697.65 g/mol
Exact Mass697.20
IUPAC Namemethyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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
SMILESCOC(=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(NC1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O
InChIInChI=1S/C34H35NO15/c1-11-7-13-8-18(37)34(49-6)30(43)21-15(29(42)33(34,45)22(13)25(40)19(11)32(44)48-5)9-14-20(24(21)39)17(36)10-16(23(14)38)35-31-28(47-4)26(41)27(46-3)12(2)50-31/h7,9-10,12,18,26-28,31,35,37,39-41,45H,8H2,1-6H3/t12-,18-,26+,27-,28+,31?,33-,34-/m1/s1
InChIKeyQAXIGMXDHAMYPV-VDHVXQHASA-N
XLogP-0.25
TPSA244.68 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.65
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
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,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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 127030769) is methyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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=C(NC1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O.
What is the InChIKey of methyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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 QAXIGMXDHAMYPV-VDHVXQHASA-N. The full InChI is InChI=1S/C34H35NO15/c1-11-7-13-8-18(37)34(49-6)30(43)21-15(29(42)33(34,45)22(13)25(40)19(11)32(44)48-5)9-14-20(24(21)39)17(36)10-16(23(14)38)35-31-28(47-4)26(41)27(46-3)12(2)50-31/h7,9-10,12,18,26-28,31,35,37,39-41,45H,8H2,1-6H3/t12-,18-,26+,27-,28+,31?,33-,34-/m1/s1.
What are the key properties of methyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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 697.65 g/mol, XLogP of -0.25, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,6aS,14aS)-1,6,8,14a-tetrahydroxy-11-[[(3S,4S,5S,6R)-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 127030769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).