(8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid

C25H30N4O7 — CID 69227516

IUPAC(8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
SMILESCC(=O)Oc1ccc2cc1C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N[C@H](C(=O)O)Cc1cccc-2c1
InChIInChI=1S/C25H30N4O7/c1-13(30)36-22-6-5-16-9-17(22)10-19(27)23(32)28-20(11-18(31)12-26)24(33)29-21(25(34)35)8-14-3-2-4-15(16)7-14/h2-7,9,18-21,31H,8,10-12,26-27H2,1H3,(H,28,32)(H,29,33)(H,34,35)/t18-,19+,20+,21+/m1/s1
InChIKeyGMPJMFAZXJNNGC-ANULTFPQSA-N
MW498.54 g/mol
LogP-0.53
Rot. Bonds5

About (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid

(8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid (PubChem CID 69227516) has the molecular formula C25H30N4O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
PubChem CID69227516
Molecular FormulaC25H30N4O7
Molecular Weight498.54 g/mol
Exact Mass498.21
IUPAC Name(8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
SMILESCC(=O)Oc1ccc2cc1C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N[C@H](C(=O)O)Cc1cccc-2c1
InChIInChI=1S/C25H30N4O7/c1-13(30)36-22-6-5-16-9-17(22)10-19(27)23(32)28-20(11-18(31)12-26)24(33)29-21(25(34)35)8-14-3-2-4-15(16)7-14/h2-7,9,18-21,31H,8,10-12,26-27H2,1H3,(H,28,32)(H,29,33)(H,34,35)/t18-,19+,20+,21+/m1/s1
InChIKeyGMPJMFAZXJNNGC-ANULTFPQSA-N
XLogP-0.53
TPSA194.07 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid?
The IUPAC name of (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid (CID 69227516) is (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid.
What is the SMILES notation for (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid?
The canonical SMILES for (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid is CC(=O)Oc1ccc2cc1C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N[C@H](C(=O)O)Cc1cccc-2c1.
What is the InChIKey of (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid?
The InChIKey is GMPJMFAZXJNNGC-ANULTFPQSA-N. The full InChI is InChI=1S/C25H30N4O7/c1-13(30)36-22-6-5-16-9-17(22)10-19(27)23(32)28-20(11-18(31)12-26)24(33)29-21(25(34)35)8-14-3-2-4-15(16)7-14/h2-7,9,18-21,31H,8,10-12,26-27H2,1H3,(H,28,32)(H,29,33)(H,34,35)/t18-,19+,20+,21+/m1/s1.
What are the key properties of (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid?
(8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid has a molecular weight of 498.54 g/mol, XLogP of -0.53, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid is sourced from PubChem (CID 69227516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).