(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

C31H50O2 — CID 14380848

IUPAC(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
SMILESC[C@@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]43C)[C@@]2(C)C1=O
InChIInChI=1S/C31H50O2/c1-19-17-27(4,5)21-11-12-29(7)22(30(21,8)24(19)32)10-9-20-23-25-26(2,3)13-15-31(23,18-33-25)16-14-28(20,29)6/h19-23,25H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,25-,28-,29-,30+,31-/m1/s1
InChIKeyRDRZQPFGUSECDT-ZIONJLNVSA-N
MW454.74 g/mol
LogP7.69
Rot. Bonds

About (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

(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 (PubChem CID 14380848) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14380848
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name(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
SMILESC[C@@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]43C)[C@@]2(C)C1=O
InChIInChI=1S/C31H50O2/c1-19-17-27(4,5)21-11-12-29(7)22(30(21,8)24(19)32)10-9-20-23-25-26(2,3)13-15-31(23,18-33-25)16-14-28(20,29)6/h19-23,25H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,25-,28-,29-,30+,31-/m1/s1
InChIKeyRDRZQPFGUSECDT-ZIONJLNVSA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(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
(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,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one
CID 71700149
[(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
[(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
[(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]43C)[C@@]2(C)C1=O.
What is the InChIKey of (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?
The InChIKey is RDRZQPFGUSECDT-ZIONJLNVSA-N. The full InChI is InChI=1S/C31H50O2/c1-19-17-27(4,5)21-11-12-29(7)22(30(21,8)24(19)32)10-9-20-23-25-26(2,3)13-15-31(23,18-33-25)16-14-28(20,29)6/h19-23,25H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,25-,28-,29-,30+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.74 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14380848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).