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

C24H30N4O6 — CID 58868925

IUPAC(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESCc1ccc2cc1C[C@@H](C(=O)O)NC(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc1cc-2ccc1O
InChIInChI=1S/C24H30N4O6/c1-12-2-3-13-6-15(12)9-20(24(33)34)28-23(32)19(10-17(29)11-25)27-22(31)18(26)8-16-7-14(13)4-5-21(16)30/h2-7,17-20,29-30H,8-11,25-26H2,1H3,(H,27,31)(H,28,32)(H,33,34)/t17-,18+,19+,20+/m1/s1
InChIKeyHTNYEBRXUAFTTE-FYQPLNBISA-N
MW470.53 g/mol
LogP-0.44
Rot. Bonds4

About (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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 58868925) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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 CID58868925
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESCc1ccc2cc1C[C@@H](C(=O)O)NC(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc1cc-2ccc1O
InChIInChI=1S/C24H30N4O6/c1-12-2-3-13-6-15(12)9-20(24(33)34)28-23(32)19(10-17(29)11-25)27-22(31)18(26)8-16-7-14(13)4-5-21(16)30/h2-7,17-20,29-30H,8-11,25-26H2,1H3,(H,27,31)(H,28,32)(H,33,34)/t17-,18+,19+,20+/m1/s1
InChIKeyHTNYEBRXUAFTTE-FYQPLNBISA-N
XLogP-0.44
TPSA188.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 5-0.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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 58868925) is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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 Cc1ccc2cc1C[C@@H](C(=O)O)NC(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc1cc-2ccc1O.
What is the InChIKey of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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 HTNYEBRXUAFTTE-FYQPLNBISA-N. The full InChI is InChI=1S/C24H30N4O6/c1-12-2-3-13-6-15(12)9-20(24(33)34)28-23(32)19(10-17(29)11-25)27-22(31)18(26)8-16-7-14(13)4-5-21(16)30/h2-7,17-20,29-30H,8-11,25-26H2,1H3,(H,27,31)(H,28,32)(H,33,34)/t17-,18+,19+,20+/m1/s1.
What are the key properties of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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 470.53 g/mol, XLogP of -0.44, 4 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)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-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 58868925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).