(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

C33H48N2O2 — CID 101483696

About (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (PubChem CID 101483696) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
• PubChem CID: 101483696
• Molecular Formula: C33H48N2O2
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.37
• IUPAC Name: (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
• SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)N(c1ccccn1)O3
• InChI: InChI=1S/C33H48N2O2/c1-22(2)23(3)10-11-24(4)26-12-13-27-30(26,5)16-15-28-31(6)17-14-25(36)21-32(31)18-19-33(27,28)37-35(32)29-9-7-8-20-34-29/h7-11,18-20,22-28,36H,12-17,21H2,1-6H3/b11-10+/t23-,24+,25-,26+,27+,28+,30+,31+,32+,33-/m0/s1
• InChIKey: IOCCSOZOAADENL-KZOBXAJDSA-N
• XLogP: 7.36
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The IUPAC name of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (CID 101483696) is (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.

What is the SMILES notation for (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The canonical SMILES for (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)N(c1ccccn1)O3.

What is the InChIKey of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The InChIKey is IOCCSOZOAADENL-KZOBXAJDSA-N. The full InChI is InChI=1S/C33H48N2O2/c1-22(2)23(3)10-11-24(4)26-12-13-27-30(26,5)16-15-28-31(6)17-14-25(36)21-32(31)18-19-33(27,28)37-35(32)29-9-7-8-20-34-29/h7-11,18-20,22-28,36H,12-17,21H2,1-6H3/b11-10+/t23-,24+,25-,26+,27+,28+,30+,31+,32+,33-/m0/s1.

What are the key properties of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol has a molecular weight of 504.76 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is sourced from PubChem (CID 101483696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).