(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-9-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

C24H29ClN4O6 — CID 58869042

IUPAC(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-9-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
SMILESCN1C(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(Cl)c(c2)C[C@H]1C(=O)O
InChIInChI=1S/C24H29ClN4O6/c1-29-20(24(34)35)9-14-6-12(2-4-17(14)25)13-3-5-21(31)15(7-13)8-18(27)22(32)28-19(23(29)33)10-16(30)11-26/h2-7,16,18-20,30-31H,8-11,26-27H2,1H3,(H,28,32)(H,34,35)/t16-,18+,19+,20+/m1/s1
InChIKeyBEPSXHLOFGQQMT-GTAWCEEGSA-N
MW504.97 g/mol
LogP0.24
Rot. Bonds4

About (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-9-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]-5-chloro-17-hydroxy-9-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 58869042) has the molecular formula C24H29ClN4O6 and a molecular weight of 504.97 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-9-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]-5-chloro-17-hydroxy-9-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 CID58869042
Molecular FormulaC24H29ClN4O6
Molecular Weight504.97 g/mol
Exact Mass504.18
IUPAC Name(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-9-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
SMILESCN1C(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(Cl)c(c2)C[C@H]1C(=O)O
InChIInChI=1S/C24H29ClN4O6/c1-29-20(24(34)35)9-14-6-12(2-4-17(14)25)13-3-5-21(31)15(7-13)8-18(27)22(32)28-19(23(29)33)10-16(30)11-26/h2-7,16,18-20,30-31H,8-11,26-27H2,1H3,(H,28,32)(H,34,35)/t16-,18+,19+,20+/m1/s1
InChIKeyBEPSXHLOFGQQMT-GTAWCEEGSA-N
XLogP0.24
TPSA179.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-9-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]-5-chloro-17-hydroxy-9-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]-5-chloro-17-hydroxy-9-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 58869042) is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-9-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]-5-chloro-17-hydroxy-9-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]-5-chloro-17-hydroxy-9-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 CN1C(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(Cl)c(c2)C[C@H]1C(=O)O.
What is the InChIKey of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-9-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 BEPSXHLOFGQQMT-GTAWCEEGSA-N. The full InChI is InChI=1S/C24H29ClN4O6/c1-29-20(24(34)35)9-14-6-12(2-4-17(14)25)13-3-5-21(31)15(7-13)8-18(27)22(32)28-19(23(29)33)10-16(30)11-26/h2-7,16,18-20,30-31H,8-11,26-27H2,1H3,(H,28,32)(H,34,35)/t16-,18+,19+,20+/m1/s1.
What are the key properties of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-9-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]-5-chloro-17-hydroxy-9-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 504.97 g/mol, XLogP of 0.24, 4 rotatable bonds, 6 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]-5-chloro-17-hydroxy-9-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 58869042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).