methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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

C33H33NO14 — CID 139588798

IUPACmethyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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](O)[C@H]1OC)C4=O
InChIInChI=1S/C33H33NO14/c1-11-8-13-6-7-32(47-5)29(42)20-15(28(41)33(32,44)21(13)25(39)18(11)31(43)46-4)9-14-19(24(20)38)17(35)10-16(23(14)37)34-30-27(45-3)26(40)22(36)12(2)48-30/h8-10,12,22,26-27,30,34,36,38-40,44H,6-7H2,1-5H3/t12-,22-,26-,27+,30-,32-,33+/m0/s1
InChIKeyVACDYOFFZQTSPN-HAKWYHDRSA-N
MW667.62 g/mol
LogP0.13
Rot. Bonds5

About methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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)-4,5-dihydroxy-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 139588798) has the molecular formula C33H33NO14 and a molecular weight of 667.62 g/mol. Its IUPAC name is methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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)-4,5-dihydroxy-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 CID139588798
Molecular FormulaC33H33NO14
Molecular Weight667.62 g/mol
Exact Mass667.19
IUPAC Namemethyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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](O)[C@H]1OC)C4=O
InChIInChI=1S/C33H33NO14/c1-11-8-13-6-7-32(47-5)29(42)20-15(28(41)33(32,44)21(13)25(39)18(11)31(43)46-4)9-14-19(24(20)38)17(35)10-16(23(14)37)34-30-27(45-3)26(40)22(36)12(2)48-30/h8-10,12,22,26-27,30,34,36,38-40,44H,6-7H2,1-5H3/t12-,22-,26-,27+,30-,32-,33+/m0/s1
InChIKeyVACDYOFFZQTSPN-HAKWYHDRSA-N
XLogP0.13
TPSA235.45 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.62
LogP ≤ 50.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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)-4,5-dihydroxy-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)-4,5-dihydroxy-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)-4,5-dihydroxy-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 139588798) is methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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)-4,5-dihydroxy-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)-4,5-dihydroxy-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](O)[C@H]1OC)C4=O.
What is the InChIKey of methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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 VACDYOFFZQTSPN-HAKWYHDRSA-N. The full InChI is InChI=1S/C33H33NO14/c1-11-8-13-6-7-32(47-5)29(42)20-15(28(41)33(32,44)21(13)25(39)18(11)31(43)46-4)9-14-19(24(20)38)17(35)10-16(23(14)37)34-30-27(45-3)26(40)22(36)12(2)48-30/h8-10,12,22,26-27,30,34,36,38-40,44H,6-7H2,1-5H3/t12-,22-,26-,27+,30-,32-,33+/m0/s1.
What are the key properties of methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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)-4,5-dihydroxy-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 667.62 g/mol, XLogP of 0.13, 5 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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 139588798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).