(8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

C23H29N5O6 — CID 58868808

IUPAC(8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESNC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(N)c(c2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H29N5O6/c24-10-15(29)9-18-22(32)28-19(23(33)34)8-13-5-11(1-3-16(13)25)12-2-4-20(30)14(6-12)7-17(26)21(31)27-18/h1-6,15,17-19,29-30H,7-10,24-26H2,(H,27,31)(H,28,32)(H,33,34)/t15-,17+,18+,19+/m1/s1
InChIKeyDCRTZUAVMXQCIO-BVBHFADKSA-N
MW471.51 g/mol
LogP-1.17
Rot. Bonds4

About (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

(8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (PubChem CID 58868808) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
PubChem CID58868808
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name(8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESNC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(N)c(c2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H29N5O6/c24-10-15(29)9-18-22(32)28-19(23(33)34)8-13-5-11(1-3-16(13)25)12-2-4-20(30)14(6-12)7-17(26)21(31)27-18/h1-6,15,17-19,29-30H,7-10,24-26H2,(H,27,31)(H,28,32)(H,33,34)/t15-,17+,18+,19+/m1/s1
InChIKeyDCRTZUAVMXQCIO-BVBHFADKSA-N
XLogP-1.17
TPSA214.02 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 5-1.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-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)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The IUPAC name of (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (CID 58868808) is (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.
What is the SMILES notation for (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The canonical SMILES for (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is NC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(N)c(c2)C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The InChIKey is DCRTZUAVMXQCIO-BVBHFADKSA-N. The full InChI is InChI=1S/C23H29N5O6/c24-10-15(29)9-18-22(32)28-19(23(33)34)8-13-5-11(1-3-16(13)25)12-2-4-20(30)14(6-12)7-17(26)21(31)27-18/h1-6,15,17-19,29-30H,7-10,24-26H2,(H,27,31)(H,28,32)(H,33,34)/t15-,17+,18+,19+/m1/s1.
What are the key properties of (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
(8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of -1.17, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is sourced from PubChem (CID 58868808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).