13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C34H30N4O12 — CID 11707390

About 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 11707390) has the molecular formula C34H30N4O12 and a molecular weight of 686.63 g/mol. Its IUPAC name is 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• PubChem CID: 11707390
• Molecular Formula: C34H30N4O12
• Molecular Weight: 686.63 g/mol
• Exact Mass: 686.19
• IUPAC Name: 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• SMILES: O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1OCc1cccc(C(O)CO)n1
• InChI: InChI=1S/C34H30N4O12/c39-10-21(43)18-3-1-2-13(35-18)12-49-38-32(47)25-23-16-6-4-14(41)8-19(16)36-27(23)28-24(26(25)33(38)48)17-7-5-15(42)9-20(17)37(28)34-31(46)30(45)29(44)22(11-40)50-34/h1-9,21-22,29-31,34,36,39-46H,10-12H2/t21?,22-,29-,30+,31-,34-/m1/s1
• InChIKey: CLGMVVOCWXVRRM-WIUXYHMISA-N
• XLogP: 0.96
• TPSA: 251.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.63
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The IUPAC name of 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 11707390) is 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

What is the SMILES notation for 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The canonical SMILES for 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1OCc1cccc(C(O)CO)n1.

What is the InChIKey of 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The InChIKey is CLGMVVOCWXVRRM-WIUXYHMISA-N. The full InChI is InChI=1S/C34H30N4O12/c39-10-21(43)18-3-1-2-13(35-18)12-49-38-32(47)25-23-16-6-4-14(41)8-19(16)36-27(23)28-24(26(25)33(38)48)17-7-5-15(42)9-20(17)37(28)34-31(46)30(45)29(44)22(11-40)50-34/h1-9,21-22,29-31,34,36,39-46H,10-12H2/t21?,22-,29-,30+,31-,34-/m1/s1.

What are the key properties of 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 686.63 g/mol, XLogP of 0.96, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[6-(1,2-dihydroxyethyl)-2-pyridinyl]methoxy]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 11707390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).