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

C41H48N2O15 — CID 139291857

IUPACmethyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-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)CC2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@H](O)[C@H]1OC)C4=O
InChIInChI=1S/C41H48N2O15/c1-16-13-19-11-12-40(55-8)37(50)28-21(36(49)41(40,52)29(19)32(47)26(16)39(51)54-7)14-20-27(31(28)46)24(44)15-22(30(20)45)42-38-35(53-6)33(48)34(18(3)57-38)58-25-10-9-23(43(4)5)17(2)56-25/h13-15,17-18,23,25,33-35,38,42,46-48,52H,9-12H2,1-8H3/t17-,18-,23-,25+,33-,34-,35+,38-,40-,41+/m0/s1
InChIKeyGKWSTXDESFGCFI-JCWQUROISA-N
MW808.83 g/mol
LogP1.60
Rot. Bonds8

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

methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 139291857) has the molecular formula C41H48N2O15 and a molecular weight of 808.83 g/mol. Its IUPAC name is methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
PubChem CID139291857
Molecular FormulaC41H48N2O15
Molecular Weight808.83 g/mol
Exact Mass808.31
IUPAC Namemethyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-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)CC2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@H](O)[C@H]1OC)C4=O
InChIInChI=1S/C41H48N2O15/c1-16-13-19-11-12-40(55-8)37(50)28-21(36(49)41(40,52)29(19)32(47)26(16)39(51)54-7)14-20-27(31(28)46)24(44)15-22(30(20)45)42-38-35(53-6)33(48)34(18(3)57-38)58-25-10-9-23(43(4)5)17(2)56-25/h13-15,17-18,23,25,33-35,38,42,46-48,52H,9-12H2,1-8H3/t17-,18-,23-,25+,33-,34-,35+,38-,40-,41+/m0/s1
InChIKeyGKWSTXDESFGCFI-JCWQUROISA-N
XLogP1.60
TPSA236.92 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.83
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-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 (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The IUPAC name of methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 139291857) is methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.
What is the SMILES notation for methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The canonical SMILES for methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-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)CC2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@H](O)[C@H]1OC)C4=O.
What is the InChIKey of methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The InChIKey is GKWSTXDESFGCFI-JCWQUROISA-N. The full InChI is InChI=1S/C41H48N2O15/c1-16-13-19-11-12-40(55-8)37(50)28-21(36(49)41(40,52)29(19)32(47)26(16)39(51)54-7)14-20-27(31(28)46)24(44)15-22(30(20)45)42-38-35(53-6)33(48)34(18(3)57-38)58-25-10-9-23(43(4)5)17(2)56-25/h13-15,17-18,23,25,33-35,38,42,46-48,52H,9-12H2,1-8H3/t17-,18-,23-,25+,33-,34-,35+,38-,40-,41+/m0/s1.
What are the key properties of methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 808.83 g/mol, XLogP of 1.60, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 139291857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).