(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol

C30H50O2 — CID 70121738

IUPAC(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
SMILESCC1(C)CC(O)C[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C
InChIInChI=1S/C30H50O2/c1-25(2)12-14-30-15-13-28(6)20(23(30)24(25)32-18-30)8-9-22-27(5)17-19(31)16-26(3,4)21(27)10-11-29(22,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20-,21?,22-,23+,24-,27+,28-,29-,30-/m1/s1
InChIKeyWOMQAWHLGAHEOK-AWUZWRHRSA-N
MW442.73 g/mol
LogP7.24
Rot. Bonds

About (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol

(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol (PubChem CID 70121738) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol.

Molecular Properties

Compound Name(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
PubChem CID70121738
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
SMILESCC1(C)CC(O)C[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C
InChIInChI=1S/C30H50O2/c1-25(2)12-14-30-15-13-28(6)20(23(30)24(25)32-18-30)8-9-22-27(5)17-19(31)16-26(3,4)21(27)10-11-29(22,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20-,21?,22-,23+,24-,27+,28-,29-,30-/m1/s1
InChIKeyWOMQAWHLGAHEOK-AWUZWRHRSA-N
XLogP7.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol with MolForge

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Related Compounds

(1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 11944882
(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 124865369
[(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 95371401
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 20975225
(1R,4R,5R,8S,13R,14S,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 7002306
(1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione
CID 91384325
(1R,4R,5R,8S,11R,13S,14S,17R,18R,19R)-4,5,9,9,11,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-12-one
CID 14380848
molecular hydrogen;(1R,4R,5R,10S,13R,19R)-N,4,5,9,9,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-amine
CID 145097857
(1S,4S,5S,8R,14R,15S,18R,19S,20S)-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[18.3.2.01,19.04,18.05,15.08,14]pentacosan-11-one
CID 11944909
4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid
CID 25132412
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134379
[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?
The IUPAC name of (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol (CID 70121738) is (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol.
What is the SMILES notation for (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?
The canonical SMILES for (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol is CC1(C)CC(O)C[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C.
What is the InChIKey of (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?
The InChIKey is WOMQAWHLGAHEOK-AWUZWRHRSA-N. The full InChI is InChI=1S/C30H50O2/c1-25(2)12-14-30-15-13-28(6)20(23(30)24(25)32-18-30)8-9-22-27(5)17-19(31)16-26(3,4)21(27)10-11-29(22,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20-,21?,22-,23+,24-,27+,28-,29-,30-/m1/s1.
What are the key properties of (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?
(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol has a molecular weight of 442.73 g/mol, XLogP of 7.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol is sourced from PubChem (CID 70121738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).