(2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione

C81H60N6O16 — CID 157218346

About (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione

(2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione (PubChem CID 157218346) has the molecular formula C81H60N6O16 and a molecular weight of 1373.40 g/mol. Its IUPAC name is (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione.

Molecular Properties

• Compound Name: (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
• PubChem CID: 157218346
• Molecular Formula: C81H60N6O16
• Molecular Weight: 1373.40 g/mol
• Exact Mass: 1372.41
• IUPAC Name: (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
• SMILES: C[C@]12O[C@H](C[C@@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4=O.C[C@]12O[C@H](C[C@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4=O.C[C@]12O[C@H]([C@H](O)[C@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4=O
• InChI: InChI=1S/C27H20N2O6.2C27H20N2O5/c1-27-25(34)23(32)24(33)26(35-27)28-13-8-4-2-6-11(13)17-19-15(30)10-16(31)20(19)18-12-7-3-5-9-14(12)29(27)22(18)21(17)28;2*1-27-26(33)18(32)11-19(34-27)28-14-8-4-2-6-12(14)20-22-16(30)10-17(31)23(22)21-13-7-3-5-9-15(13)29(27)25(21)24(20)28/h2-9,23-26,32-34H,10H2,1H3;2*2-9,18-19,26,32-33H,10-11H2,1H3/t23-,24+,25+,26+,27-;18-,19+,26+,27-;18-,19-,26-,27+/m001/s1
• InChIKey: ASRKDGVNJJWNIO-XXXKXNJNSA-N
• XLogP: 10.97
• TPSA: 301.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.40
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?

The IUPAC name of (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione (CID 157218346) is (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione.

What is the SMILES notation for (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?

The canonical SMILES for (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione is C[C@]12O[C@H](C[C@@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4=O.C[C@]12O[C@H](C[C@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4=O.C[C@]12O[C@H]([C@H](O)[C@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4=O.

What is the InChIKey of (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?

The InChIKey is ASRKDGVNJJWNIO-XXXKXNJNSA-N. The full InChI is InChI=1S/C27H20N2O6.2C27H20N2O5/c1-27-25(34)23(32)24(33)26(35-27)28-13-8-4-2-6-11(13)17-19-15(30)10-16(31)20(19)18-12-7-3-5-9-14(12)29(27)22(18)21(17)28;2*1-27-26(33)18(32)11-19(34-27)28-14-8-4-2-6-12(14)20-22-16(30)10-17(31)23(22)21-13-7-3-5-9-15(13)29(27)25(21)24(20)28/h2-9,23-26,32-34H,10H2,1H3;2*2-9,18-19,26,32-33H,10-11H2,1H3/t23-,24+,25+,26+,27-;18-,19+,26+,27-;18-,19-,26-,27+/m001/s1.

What are the key properties of (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?

(2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione has a molecular weight of 1373.40 g/mol, XLogP of 10.97, 0 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione is sourced from PubChem (CID 157218346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).