(1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide

C31H47N2O4+ — CID 71029247

IUPAC(1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide
SMILESCO[C@]12CC[C@]3(C[C@@H]1C(C)(O)C(C)(C)C)C(C2)c1c(ccc(C(N)=O)c1O)CC1C[N@+](C)(CC2CC2)[C@H]13
InChIInChI=1S/C31H46N2O4/c1-28(2,3)29(4,36)23-15-30-11-12-31(23,37-6)14-22(30)24-19(9-10-21(25(24)34)27(32)35)13-20-17-33(5,26(20)30)16-18-7-8-18/h9-10,18,20,22-23,26,36H,7-8,11-17H2,1-6H3,(H2-,32,34,35)/p+1/t20?,22?,23-,26-,29?,30+,31+,33+/m1/s1
InChIKeyVUWDDUSECNLSCJ-GMNSOEKCSA-O
MW511.73 g/mol
LogP4.36
Rot. Bonds5

About (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide

(1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide (PubChem CID 71029247) has the molecular formula C31H47N2O4+ and a molecular weight of 511.73 g/mol. Its IUPAC name is (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide
PubChem CID71029247
Molecular FormulaC31H47N2O4+
Molecular Weight511.73 g/mol
Exact Mass511.35
IUPAC Name(1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide
SMILESCO[C@]12CC[C@]3(C[C@@H]1C(C)(O)C(C)(C)C)C(C2)c1c(ccc(C(N)=O)c1O)CC1C[N@+](C)(CC2CC2)[C@H]13
InChIInChI=1S/C31H46N2O4/c1-28(2,3)29(4,36)23-15-30-11-12-31(23,37-6)14-22(30)24-19(9-10-21(25(24)34)27(32)35)13-20-17-33(5,26(20)30)16-18-7-8-18/h9-10,18,20,22-23,26,36H,7-8,11-17H2,1-6H3,(H2-,32,34,35)/p+1/t20?,22?,23-,26-,29?,30+,31+,33+/m1/s1
InChIKeyVUWDDUSECNLSCJ-GMNSOEKCSA-O
XLogP4.36
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.73
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide?
The IUPAC name of (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide (CID 71029247) is (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide.
What is the SMILES notation for (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide?
The canonical SMILES for (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide is CO[C@]12CC[C@]3(C[C@@H]1C(C)(O)C(C)(C)C)C(C2)c1c(ccc(C(N)=O)c1O)CC1C[N@+](C)(CC2CC2)[C@H]13.
What is the InChIKey of (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide?
The InChIKey is VUWDDUSECNLSCJ-GMNSOEKCSA-O. The full InChI is InChI=1S/C31H46N2O4/c1-28(2,3)29(4,36)23-15-30-11-12-31(23,37-6)14-22(30)24-19(9-10-21(25(24)34)27(32)35)13-20-17-33(5,26(20)30)16-18-7-8-18/h9-10,18,20,22-23,26,36H,7-8,11-17H2,1-6H3,(H2-,32,34,35)/p+1/t20?,22?,23-,26-,29?,30+,31+,33+/m1/s1.
What are the key properties of (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide?
(1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide has a molecular weight of 511.73 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,15S,16R)-3-(cyclopropylmethyl)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-3-methyl-3-azoniapentacyclo[13.2.2.01,13.02,5.07,12]nonadeca-7(12),8,10-triene-10-carboxamide is sourced from PubChem (CID 71029247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).