(1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane

C30H50O — CID 101286920

IUPAC(1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane
SMILESC[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]12COC3
InChIInChI=1S/C30H50O/c1-21-8-7-9-22-27(21,5)11-10-23-29(22)16-15-28(6)24-18-25(2,3)12-13-26(24,4)14-17-30(23,28)20-31-19-29/h21-24H,7-20H2,1-6H3/t21-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1
InChIKeySKWKHKIRYWZXNO-NKDMJFTISA-N
MW426.73 g/mol
LogP8.27
Rot. Bonds

About (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane

(1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane (PubChem CID 101286920) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane.

Molecular Properties

Compound Name(1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane
PubChem CID101286920
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane
SMILESC[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]12COC3
InChIInChI=1S/C30H50O/c1-21-8-7-9-22-27(21,5)11-10-23-29(22)16-15-28(6)24-18-25(2,3)12-13-26(24,4)14-17-30(23,28)20-31-19-29/h21-24H,7-20H2,1-6H3/t21-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1
InChIKeySKWKHKIRYWZXNO-NKDMJFTISA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosan-21-one
CID 101286919
(1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one
CID 163117305
(4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione
CID 24867646
(3R,4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-2,3-diol
CID 5320364
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate
CID 600831
(3S,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162967135
(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl)methanol
CID 163025213
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one
CID 14466943
1,2-dimethylspiro[bicyclo[4.1.0]heptane-7,1'-cyclopropane]
CID 163587019
13b-hydroxy-3,3a,5b,7a,10,10,11b,13a-octamethyl-3,4,5,5a,6,7,8,9,11,11a,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-2-one
CID 78144390
[(3R,4R,4aS,6aS,6aS,6bR,8aR,12aS,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
CID 162874109

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane?
The IUPAC name of (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane (CID 101286920) is (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane.
What is the SMILES notation for (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane?
The canonical SMILES for (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane is C[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]12COC3.
What is the InChIKey of (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane?
The InChIKey is SKWKHKIRYWZXNO-NKDMJFTISA-N. The full InChI is InChI=1S/C30H50O/c1-21-8-7-9-22-27(21,5)11-10-23-29(22)16-15-28(6)24-18-25(2,3)12-13-26(24,4)14-17-30(23,28)20-31-19-29/h21-24H,7-20H2,1-6H3/t21-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1.
What are the key properties of (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane?
(1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane has a molecular weight of 426.73 g/mol, XLogP of 8.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane is sourced from PubChem (CID 101286920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).