(9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid

C28H35N3O9 — CID 90295753

IUPAC(9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)OCCCC/C=C/c2c3c(cc4c2OCO4)CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O
InChIInChI=1S/C28H35N3O9/c1-28(2,3)23-24(32)31-13-17(11-20(31)25(33)34)40-27(36)30-12-16-10-21-22(39-15-38-21)18(19(16)14-30)8-6-4-5-7-9-37-26(35)29-23/h6,8,10,17,20,23H,4-5,7,9,11-15H2,1-3H3,(H,29,35)(H,33,34)/b8-6+/t17-,20?,23-/m1/s1
InChIKeySXBKBSLQXKQBJS-ZWUWJMEKSA-N
MW557.60 g/mol
LogP3.26
Rot. Bonds1

About (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid

(9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid (PubChem CID 90295753) has the molecular formula C28H35N3O9 and a molecular weight of 557.60 g/mol. Its IUPAC name is (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid.

Molecular Properties

Compound Name(9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid
PubChem CID90295753
Molecular FormulaC28H35N3O9
Molecular Weight557.60 g/mol
Exact Mass557.24
IUPAC Name(9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)OCCCC/C=C/c2c3c(cc4c2OCO4)CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O
InChIInChI=1S/C28H35N3O9/c1-28(2,3)23-24(32)31-13-17(11-20(31)25(33)34)40-27(36)30-12-16-10-21-22(39-15-38-21)18(19(16)14-30)8-6-4-5-7-9-37-26(35)29-23/h6,8,10,17,20,23H,4-5,7,9,11-15H2,1-3H3,(H,29,35)(H,33,34)/b8-6+/t17-,20?,23-/m1/s1
InChIKeySXBKBSLQXKQBJS-ZWUWJMEKSA-N
XLogP3.26
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid?
The IUPAC name of (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid (CID 90295753) is (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid.
What is the SMILES notation for (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid?
The canonical SMILES for (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)OCCCC/C=C/c2c3c(cc4c2OCO4)CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O.
What is the InChIKey of (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid?
The InChIKey is SXBKBSLQXKQBJS-ZWUWJMEKSA-N. The full InChI is InChI=1S/C28H35N3O9/c1-28(2,3)23-24(32)31-13-17(11-20(31)25(33)34)40-27(36)30-12-16-10-21-22(39-15-38-21)18(19(16)14-30)8-6-4-5-7-9-37-26(35)29-23/h6,8,10,17,20,23H,4-5,7,9,11-15H2,1-3H3,(H,29,35)(H,33,34)/b8-6+/t17-,20?,23-/m1/s1.
What are the key properties of (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid?
(9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid has a molecular weight of 557.60 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid is sourced from PubChem (CID 90295753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).