(12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone

C29H35N7O5 — CID 131905928

About (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone

(12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone (PubChem CID 131905928) has the molecular formula C29H35N7O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone.

Molecular Properties

• Compound Name: (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone
• PubChem CID: 131905928
• Molecular Formula: C29H35N7O5
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)c2cccc(c2)CNC(=O)c2ccc(cc2)OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C29H35N7O5/c1-18(2)25-29(40)32-19(3)26(37)31-16-23-17-36(35-34-23)12-5-13-41-24-10-8-21(9-11-24)27(38)30-15-20-6-4-7-22(14-20)28(39)33-25/h4,6-11,14,17-19,25H,5,12-13,15-16H2,1-3H3,(H,30,38)(H,31,37)(H,32,40)(H,33,39)/t19-,25+/m1/s1
• InChIKey: KJOAJNZAQQKVNG-CLOONOSVSA-N
• XLogP: 1.57
• TPSA: 156.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone?

The IUPAC name of (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone (CID 131905928) is (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone.

What is the SMILES notation for (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone?

The canonical SMILES for (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)c2cccc(c2)CNC(=O)c2ccc(cc2)OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone?

The InChIKey is KJOAJNZAQQKVNG-CLOONOSVSA-N. The full InChI is InChI=1S/C29H35N7O5/c1-18(2)25-29(40)32-19(3)26(37)31-16-23-17-36(35-34-23)12-5-13-41-24-10-8-21(9-11-24)27(38)30-15-20-6-4-7-22(14-20)28(39)33-25/h4,6-11,14,17-19,25H,5,12-13,15-16H2,1-3H3,(H,30,38)(H,31,37)(H,32,40)(H,33,39)/t19-,25+/m1/s1.

What are the key properties of (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone?

(12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone has a molecular weight of 561.64 g/mol, XLogP of 1.57, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone is sourced from PubChem (CID 131905928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).