(8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid

C24H29N3O7 — CID 101241264

About (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid

(8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid (PubChem CID 101241264) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid
• PubChem CID: 101241264
• Molecular Formula: C24H29N3O7
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.20
• IUPAC Name: (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)-c2cc(cc(O)c2O)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C24H29N3O7/c1-3-11(2)20-23(32)26-17(24(33)34)9-13-7-15(21(30)19(29)10-13)14-6-12(4-5-18(14)28)8-16(25)22(31)27-20/h4-7,10-11,16-17,20,28-30H,3,8-9,25H2,1-2H3,(H,26,32)(H,27,31)(H,33,34)/t11-,16+,17+,20+/m1/s1
• InChIKey: BTPVAZQOZQKXFS-NBSNSOTFSA-N
• XLogP: 1.00
• TPSA: 182.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid (CID 101241264) is (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid.

What is the SMILES notation for (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)-c2cc(cc(O)c2O)C[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid?

The InChIKey is BTPVAZQOZQKXFS-NBSNSOTFSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-3-11(2)20-23(32)26-17(24(33)34)9-13-7-15(21(30)19(29)10-13)14-6-12(4-5-18(14)28)8-16(25)22(31)27-20/h4-7,10-11,16-17,20,28-30H,3,8-9,25H2,1-2H3,(H,26,32)(H,27,31)(H,33,34)/t11-,16+,17+,20+/m1/s1.

What are the key properties of (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid?

(8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 1.00, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid is sourced from PubChem (CID 101241264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).