7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione

C28H23N3O10 — CID 91158580

About 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione

7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione (PubChem CID 91158580) has the molecular formula C28H23N3O10 and a molecular weight of 561.50 g/mol. Its IUPAC name is 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione
• PubChem CID: 91158580
• Molecular Formula: C28H23N3O10
• Molecular Weight: 561.50 g/mol
• Exact Mass: 561.14
• IUPAC Name: 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione
• SMILES: O=C1NC(=O)c2c1c1c3cc4c(cc3[nH]c1c1c2c2cc(O)ccc2n1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCCO4
• InChI: InChI=1S/C28H23N3O10/c32-8-16-23(34)24(35)25(36)28(41-16)31-13-2-1-9(33)5-11(13)18-20-19(26(37)30-27(20)38)17-10-6-14-15(40-4-3-39-14)7-12(10)29-21(17)22(18)31/h1-2,5-7,16,23-25,28-29,32-36H,3-4,8H2,(H,30,37,38)/t16-,23-,24+,25-,28?/m1/s1
• InChIKey: AZACPWKGSDEUHK-JSCLZMGBSA-N
• XLogP: 0.76
• TPSA: 195.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione?

The IUPAC name of 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione (CID 91158580) is 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione.

What is the SMILES notation for 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione?

The canonical SMILES for 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3cc4c(cc3[nH]c1c1c2c2cc(O)ccc2n1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCCO4.

What is the InChIKey of 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione?

The InChIKey is AZACPWKGSDEUHK-JSCLZMGBSA-N. The full InChI is InChI=1S/C28H23N3O10/c32-8-16-23(34)24(35)25(36)28(41-16)31-13-2-1-9(33)5-11(13)18-20-19(26(37)30-27(20)38)17-10-6-14-15(40-4-3-39-14)7-12(10)29-21(17)22(18)31/h1-2,5-7,16,23-25,28-29,32-36H,3-4,8H2,(H,30,37,38)/t16-,23-,24+,25-,28?/m1/s1.

What are the key properties of 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione?

7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione has a molecular weight of 561.50 g/mol, XLogP of 0.76, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione is sourced from PubChem (CID 91158580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).