(1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid

C24H32N2O5 — CID 57151055

IUPAC(1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](O)[C@H](N)C[C@]23Oc2c(cc(C(=O)O)c4c2CNC4=O)C[C@]13C
InChIInChI=1S/C24H32N2O5/c1-11-5-6-16-22(2,3)19(27)15(25)9-24(16)23(11,4)8-12-7-13(21(29)30)17-14(18(12)31-24)10-26-20(17)28/h7,11,15-16,19,27H,5-6,8-10,25H2,1-4H3,(H,26,28)(H,29,30)/t11-,15+,16-,19-,23+,24-/m0/s1
InChIKeyAJTNNRYTBBCUGN-YUXMGZKNSA-N
MW428.53 g/mol
LogP2.47
Rot. Bonds1

About (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid

(1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid (PubChem CID 57151055) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid.

Molecular Properties

Compound Name(1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid
PubChem CID57151055
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name(1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](O)[C@H](N)C[C@]23Oc2c(cc(C(=O)O)c4c2CNC4=O)C[C@]13C
InChIInChI=1S/C24H32N2O5/c1-11-5-6-16-22(2,3)19(27)15(25)9-24(16)23(11,4)8-12-7-13(21(29)30)17-14(18(12)31-24)10-26-20(17)28/h7,11,15-16,19,27H,5-6,8-10,25H2,1-4H3,(H,26,28)(H,29,30)/t11-,15+,16-,19-,23+,24-/m0/s1
InChIKeyAJTNNRYTBBCUGN-YUXMGZKNSA-N
XLogP2.47
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid?
The IUPAC name of (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid (CID 57151055) is (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid.
What is the SMILES notation for (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid?
The canonical SMILES for (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid is C[C@H]1CC[C@H]2C(C)(C)[C@@H](O)[C@H](N)C[C@]23Oc2c(cc(C(=O)O)c4c2CNC4=O)C[C@]13C.
What is the InChIKey of (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid?
The InChIKey is AJTNNRYTBBCUGN-YUXMGZKNSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-11-5-6-16-22(2,3)19(27)15(25)9-24(16)23(11,4)8-12-7-13(21(29)30)17-14(18(12)31-24)10-26-20(17)28/h7,11,15-16,19,27H,5-6,8-10,25H2,1-4H3,(H,26,28)(H,29,30)/t11-,15+,16-,19-,23+,24-/m0/s1.
What are the key properties of (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid?
(1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 2.47, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S,19R,20R)-20-amino-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylic acid is sourced from PubChem (CID 57151055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).