(1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

C34H56O4 — CID 177485755

About (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

(1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol (PubChem CID 177485755) has the molecular formula C34H56O4 and a molecular weight of 528.82 g/mol. Its IUPAC name is (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol.

Molecular Properties

• Compound Name: (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
• PubChem CID: 177485755
• Molecular Formula: C34H56O4
• Molecular Weight: 528.82 g/mol
• Exact Mass: 528.42
• IUPAC Name: (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
• SMILES: CCO[C@@H]1O[C@]23C=CC4C1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OCC)CC[C@@]41C)C2CC[C@H](O)C3(C)C
• InChI: InChI=1S/C34H56O4/c1-10-36-28-33-22-21-31(8)24(23(3)13-12-18-29(4,5)37-11-2)16-19-32(31,9)25(33)17-20-34(38-28)26(33)14-15-27(35)30(34,6)7/h12,17-18,20,23-28,35H,10-11,13-16,19,21-22H2,1-9H3/b18-12+/t23-,24-,25?,26?,27+,28-,31-,32+,33?,34-/m1/s1
• InChIKey: DKKVGVGJXLLCQP-NFRNZMAKSA-N
• XLogP: 7.70
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.82
LogP ≤ 5	7.70
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 (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol?

The IUPAC name of (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol (CID 177485755) is (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol.

What is the SMILES notation for (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol?

The canonical SMILES for (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol is CCO[C@@H]1O[C@]23C=CC4C1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OCC)CC[C@@]41C)C2CC[C@H](O)C3(C)C.

What is the InChIKey of (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol?

The InChIKey is DKKVGVGJXLLCQP-NFRNZMAKSA-N. The full InChI is InChI=1S/C34H56O4/c1-10-36-28-33-22-21-31(8)24(23(3)13-12-18-29(4,5)37-11-2)16-19-32(31,9)25(33)17-20-34(38-28)26(33)14-15-27(35)30(34,6)7/h12,17-18,20,23-28,35H,10-11,13-16,19,21-22H2,1-9H3/b18-12+/t23-,24-,25?,26?,27+,28-,31-,32+,33?,34-/m1/s1.

What are the key properties of (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol?

(1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol has a molecular weight of 528.82 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol is sourced from PubChem (CID 177485755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).