ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol

C30H37NO2 — CID 162181420

About ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol

ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol (PubChem CID 162181420) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol.

Molecular Properties

• Compound Name: ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
• PubChem CID: 162181420
• Molecular Formula: C30H37NO2
• Molecular Weight: 443.63 g/mol
• Exact Mass: 443.28
• IUPAC Name: ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
• SMILES: CC.C[C@]12CC=C3C=C4CC[C@H](O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
• InChI: InChI=1S/C28H31NO2.C2H6/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19;1-2/h2-3,8-9,13-15,17,23-25,30H,4-7,10-12,16H2,1H3;1-2H3/t23-,24+,25+,26+,27+,28+;/m0./s1
• InChIKey: ZPBOTUMWBBRYDW-ASQVEWRZSA-N
• XLogP: 6.86
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.63
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol?

The IUPAC name of ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol (CID 162181420) is ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol.

What is the SMILES notation for ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol?

The canonical SMILES for ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol is CC.C[C@]12CC=C3C=C4CC[C@H](O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.

What is the InChIKey of ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol?

The InChIKey is ZPBOTUMWBBRYDW-ASQVEWRZSA-N. The full InChI is InChI=1S/C28H31NO2.C2H6/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19;1-2/h2-3,8-9,13-15,17,23-25,30H,4-7,10-12,16H2,1H3;1-2H3/t23-,24+,25+,26+,27+,28+;/m0./s1.

What are the key properties of ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol?

ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol has a molecular weight of 443.63 g/mol, XLogP of 6.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol is sourced from PubChem (CID 162181420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).