(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol

About (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol

(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol (PubChem CID 162676967) has the molecular formula C38H48N2O3 and a molecular weight of 580.81 g/mol. Its IUPAC name is (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol.

Molecular Properties

Compound Name	(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
PubChem CID	162676967
Molecular Formula	C38H48N2O3
Molecular Weight	580.81 g/mol
Exact Mass	580.37
IUPAC Name	(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
SMILES	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1CC[C@H](C)c1nnc(-c2cccc3ccccc23)o1
InChI	InChI=1S/C38H48N2O3/c1-22(35-39-40-36(43-35)28-11-7-9-24-8-5-6-10-27(24)28)12-15-32-23(2)34-33(42-32)21-31-29-14-13-25-20-26(41)16-18-37(25,3)30(29)17-19-38(31,34)4/h5-11,13,22-23,26,29-34,41H,12,14-21H2,1-4H3/t22-,23+,26-,29+,30-,31-,32+,33-,34-,37-,38-/m0/s1
InChIKey	PJDSECAAFHMCSU-JLABLABASA-N
XLogP	8.73
TPSA	68.38 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.81
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?

The IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol (CID 162676967) is (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol.

What is the SMILES notation for (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?

The canonical SMILES for (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol is C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1CC[C@H](C)c1nnc(-c2cccc3ccccc23)o1.

What is the InChIKey of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?

The InChIKey is PJDSECAAFHMCSU-JLABLABASA-N. The full InChI is InChI=1S/C38H48N2O3/c1-22(35-39-40-36(43-35)28-11-7-9-24-8-5-6-10-27(24)28)12-15-32-23(2)34-33(42-32)21-31-29-14-13-25-20-26(41)16-18-37(25,3)30(29)17-19-38(31,34)4/h5-11,13,22-23,26,29-34,41H,12,14-21H2,1-4H3/t22-,23+,26-,29+,30-,31-,32+,33-,34-,37-,38-/m0/s1.

What are the key properties of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?

(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol has a molecular weight of 580.81 g/mol, XLogP of 8.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol is sourced from PubChem (CID 162676967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).