(4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone

C34H54N6O6 — CID 134353548

IUPAC(4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone
SMILESCc1cc2c(cn1)OCC(=O)NCCCCCCCCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C34H54N6O6/c1-22(2)18-26-33(44)40-17-13-14-27(40)34(45)39(6)30(23(3)4)32(43)36-16-12-10-8-7-9-11-15-35-29(41)21-46-28-20-37-24(5)19-25(28)31(42)38-26/h19-20,22-23,26-27,30H,7-18,21H2,1-6H3,(H,35,41)(H,36,43)(H,38,42)/t26-,27-,30+/m1/s1
InChIKeyUAALJRBMJXONBC-ZKKGZRQESA-N
MW642.84 g/mol
LogP2.97
Rot. Bonds3

About (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone

(4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone (PubChem CID 134353548) has the molecular formula C34H54N6O6 and a molecular weight of 642.84 g/mol. Its IUPAC name is (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone.

Molecular Properties

Compound Name(4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone
PubChem CID134353548
Molecular FormulaC34H54N6O6
Molecular Weight642.84 g/mol
Exact Mass642.41
IUPAC Name(4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone
SMILESCc1cc2c(cn1)OCC(=O)NCCCCCCCCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C34H54N6O6/c1-22(2)18-26-33(44)40-17-13-14-27(40)34(45)39(6)30(23(3)4)32(43)36-16-12-10-8-7-9-11-15-35-29(41)21-46-28-20-37-24(5)19-25(28)31(42)38-26/h19-20,22-23,26-27,30H,7-18,21H2,1-6H3,(H,35,41)(H,36,43)(H,38,42)/t26-,27-,30+/m1/s1
InChIKeyUAALJRBMJXONBC-ZKKGZRQESA-N
XLogP2.97
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.84
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone?
The IUPAC name of (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone (CID 134353548) is (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone.
What is the SMILES notation for (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone?
The canonical SMILES for (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone is Cc1cc2c(cn1)OCC(=O)NCCCCCCCCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC2=O.
What is the InChIKey of (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone?
The InChIKey is UAALJRBMJXONBC-ZKKGZRQESA-N. The full InChI is InChI=1S/C34H54N6O6/c1-22(2)18-26-33(44)40-17-13-14-27(40)34(45)39(6)30(23(3)4)32(43)36-16-12-10-8-7-9-11-15-35-29(41)21-46-28-20-37-24(5)19-25(28)31(42)38-26/h19-20,22-23,26-27,30H,7-18,21H2,1-6H3,(H,35,41)(H,36,43)(H,38,42)/t26-,27-,30+/m1/s1.
What are the key properties of (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone?
(4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone has a molecular weight of 642.84 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone is sourced from PubChem (CID 134353548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).