(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

C30H48O2 — CID 101286919

IUPAC(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
SMILESC[C@H]1CCC(=O)[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/C30H48O2/c1-20-7-8-21(31)24-27(20,5)10-9-22-29(24)15-14-28(6)23-17-25(2,3)11-12-26(23,4)13-16-30(22,28)19-32-18-29/h20,22-24H,7-19H2,1-6H3/t20-,22-,23+,24+,26+,27+,28-,29-,30+/m0/s1
InChIKeyNQZAAOGCYSAEBL-ATTXLITFSA-N
MW440.71 g/mol
LogP7.45
Rot. Bonds

About (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

(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 (PubChem CID 101286919) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101286919
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(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
SMILESC[C@H]1CCC(=O)[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/C30H48O2/c1-20-7-8-21(31)24-27(20,5)10-9-22-29(24)15-14-28(6)23-17-25(2,3)11-12-26(23,4)13-16-30(22,28)19-32-18-29/h20,22-24H,7-19H2,1-6H3/t20-,22-,23+,24+,26+,27+,28-,29-,30+/m0/s1
InChIKeyNQZAAOGCYSAEBL-ATTXLITFSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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

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Related Compounds

(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
(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
(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
(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
4,6a,6b,8a,11,11,14a-heptamethyl-3-oxo-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 587581
13-hydroxy-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 162908987
4-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,6-dione
CID 162968674
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
4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
CID 162844474
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
CID 162981585
bis((4R,4aS,6aS,6aS,6bS,8aR,12aR,14aS,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);methane;methyl (4aS,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 157285340

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCC(=O)[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 (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?
The InChIKey is NQZAAOGCYSAEBL-ATTXLITFSA-N. The full InChI is InChI=1S/C30H48O2/c1-20-7-8-21(31)24-27(20,5)10-9-22-29(24)15-14-28(6)23-17-25(2,3)11-12-26(23,4)13-16-30(22,28)19-32-18-29/h20,22-24H,7-19H2,1-6H3/t20-,22-,23+,24+,26+,27+,28-,29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.71 g/mol, XLogP of 7.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101286919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).