(1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol

C29H40NO4+ — CID 67685249

About (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol

(1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol (PubChem CID 67685249) has the molecular formula C29H40NO4+ and a molecular weight of 466.64 g/mol. Its IUPAC name is (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol.

Molecular Properties

• Compound Name: (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol
• PubChem CID: 67685249
• Molecular Formula: C29H40NO4+
• Molecular Weight: 466.64 g/mol
• Exact Mass: 466.30
• IUPAC Name: (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol
• SMILES: CO[C@]12CC34C[N@@+](C)(CC5CC5)[C@@H]5Cc6ccc(O)c7c6[C@@]3([C@H]1O7)[C@]54C[C@@H]2C(C)(O)C(C)(C)C
• InChI: InChI=1S/C29H39NO4/c1-24(2,3)25(4,32)19-12-28-20-11-17-9-10-18(31)22-21(17)29(28)23(34-22)27(19,33-6)14-26(28,29)15-30(20,5)13-16-7-8-16/h9-10,16,19-20,23,32H,7-8,11-15H2,1-6H3/p+1/t19-,20-,23+,25?,26?,27+,28-,29+,30-/m1/s1
• InChIKey: YJXSPUKNKMYGDX-TZMAAHSTSA-O
• XLogP: 3.78
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.64
LogP ≤ 5	3.78
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 (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol?

The IUPAC name of (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol (CID 67685249) is (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol.

What is the SMILES notation for (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol?

The canonical SMILES for (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol is CO[C@]12CC34C[N@@+](C)(CC5CC5)[C@@H]5Cc6ccc(O)c7c6[C@@]3([C@H]1O7)[C@]54C[C@@H]2C(C)(O)C(C)(C)C.

What is the InChIKey of (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol?

The InChIKey is YJXSPUKNKMYGDX-TZMAAHSTSA-O. The full InChI is InChI=1S/C29H39NO4/c1-24(2,3)25(4,32)19-12-28-20-11-17-9-10-18(31)22-21(17)29(28)23(34-22)27(19,33-6)14-26(28,29)15-30(20,5)13-16-7-8-16/h9-10,16,19-20,23,32H,7-8,11-15H2,1-6H3/p+1/t19-,20-,23+,25?,26?,27+,28-,29+,30-/m1/s1.

What are the key properties of (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol?

(1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol has a molecular weight of 466.64 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol is sourced from PubChem (CID 67685249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).