(R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium

C32H49N2O4+ — CID 71029181

About (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium

(R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium (PubChem CID 71029181) has the molecular formula C32H49N2O4+ and a molecular weight of 525.75 g/mol. Its IUPAC name is (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium.

Molecular Properties

• Compound Name: (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium
• PubChem CID: 71029181
• Molecular Formula: C32H49N2O4+
• Molecular Weight: 525.75 g/mol
• Exact Mass: 525.37
• IUPAC Name: (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium
• SMILES: CCC[N@+](C)(CC1CC1)[C@@H]1Cc2ccc(C(N)=O)c3c2C2[C@@H](O3)[C@@]3(OC)CC[C@]21C[C@@H]3C(C)(O)C(C)(C)C
• InChI: InChI=1S/C32H48N2O4/c1-8-15-34(6,18-19-9-10-19)23-16-20-11-12-21(28(33)35)26-24(20)25-27(38-26)32(37-7)14-13-31(23,25)17-22(32)30(5,36)29(2,3)4/h11-12,19,22-23,25,27,36H,8-10,13-18H2,1-7H3,(H-,33,35)/p+1/t22-,23-,25?,27-,30?,31-,32-,34-/m1/s1
• InChIKey: IJVTUQIXEFGHJR-IKAFUOEUSA-O
• XLogP: 4.80
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.75
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium?

The IUPAC name of (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium (CID 71029181) is (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium.

What is the SMILES notation for (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium?

The canonical SMILES for (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium is CCC[N@+](C)(CC1CC1)[C@@H]1Cc2ccc(C(N)=O)c3c2C2[C@@H](O3)[C@@]3(OC)CC[C@]21C[C@@H]3C(C)(O)C(C)(C)C.

What is the InChIKey of (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium?

The InChIKey is IJVTUQIXEFGHJR-IKAFUOEUSA-O. The full InChI is InChI=1S/C32H48N2O4/c1-8-15-34(6,18-19-9-10-19)23-16-20-11-12-21(28(33)35)26-24(20)25-27(38-26)32(37-7)14-13-31(23,25)17-22(32)30(5,36)29(2,3)4/h11-12,19,22-23,25,27,36H,8-10,13-18H2,1-7H3,(H-,33,35)/p+1/t22-,23-,25?,27-,30?,31-,32-,34-/m1/s1.

What are the key properties of (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium?

(R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium has a molecular weight of 525.75 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium is sourced from PubChem (CID 71029181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).