(1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol

C32H54O3 — CID 42608296

IUPAC(1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol
SMILESCCO[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]32C)[C@@]2(C)CC[C@@]3(C(C)C)O[C@]132
InChIInChI=1S/C32H54O3/c1-10-34-25-19-30(9)23(29(8)17-18-31(20(2)3)32(25,29)35-31)12-11-22-27(6)15-14-24(33)26(4,5)21(27)13-16-28(22,30)7/h20-25,33H,10-19H2,1-9H3/t21?,22-,23-,24+,25-,27+,28-,29-,30-,31+,32+/m1/s1
InChIKeyVXGFTFVZVXNHMW-YXSZZDAOSA-N
MW486.78 g/mol
LogP7.40
Rot. Bonds3

About (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol

(1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol (PubChem CID 42608296) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol.

Molecular Properties

Compound Name(1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol
PubChem CID42608296
Molecular FormulaC32H54O3
Molecular Weight486.78 g/mol
Exact Mass486.41
IUPAC Name(1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol
SMILESCCO[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]32C)[C@@]2(C)CC[C@@]3(C(C)C)O[C@]132
InChIInChI=1S/C32H54O3/c1-10-34-25-19-30(9)23(29(8)17-18-31(20(2)3)32(25,29)35-31)12-11-22-27(6)15-14-24(33)26(4,5)21(27)13-16-28(22,30)7/h20-25,33H,10-19H2,1-9H3/t21?,22-,23-,24+,25-,27+,28-,29-,30-,31+,32+/m1/s1
InChIKeyVXGFTFVZVXNHMW-YXSZZDAOSA-N
XLogP7.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol?
The IUPAC name of (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol (CID 42608296) is (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol.
What is the SMILES notation for (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol?
The canonical SMILES for (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol is CCO[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]32C)[C@@]2(C)CC[C@@]3(C(C)C)O[C@]132.
What is the InChIKey of (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol?
The InChIKey is VXGFTFVZVXNHMW-YXSZZDAOSA-N. The full InChI is InChI=1S/C32H54O3/c1-10-34-25-19-30(9)23(29(8)17-18-31(20(2)3)32(25,29)35-31)12-11-22-27(6)15-14-24(33)26(4,5)21(27)13-16-28(22,30)7/h20-25,33H,10-19H2,1-9H3/t21?,22-,23-,24+,25-,27+,28-,29-,30-,31+,32+/m1/s1.
What are the key properties of (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol?
(1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol has a molecular weight of 486.78 g/mol, XLogP of 7.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol is sourced from PubChem (CID 42608296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).