(1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one

C30H52O3 — CID 10939487

IUPAC(1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one
SMILESCO[C@H]1CCC(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2/C=C/CCOC(=O)C1
InChIInChI=1S/C30H52O3/c1-21(2)10-9-11-23(4)27-15-16-28-26-12-7-8-19-33-29(31)20-24(32-6)14-13-22(3)25(26)17-18-30(27,28)5/h7,12,21-28H,8-11,13-20H2,1-6H3/b12-7+/t22?,23-,24+,25-,26-,27-,28+,30-/m1/s1
InChIKeyWUZXIWRDJPARFO-YDZAQYTQSA-N
MW460.74 g/mol
LogP7.83
Rot. Bonds6

About (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one

(1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one (PubChem CID 10939487) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one.

Molecular Properties

Compound Name(1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one
PubChem CID10939487
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one
SMILESCO[C@H]1CCC(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2/C=C/CCOC(=O)C1
InChIInChI=1S/C30H52O3/c1-21(2)10-9-11-23(4)27-15-16-28-26-12-7-8-19-33-29(31)20-24(32-6)14-13-22(3)25(26)17-18-30(27,28)5/h7,12,21-28H,8-11,13-20H2,1-6H3/b12-7+/t22?,23-,24+,25-,26-,27-,28+,30-/m1/s1
InChIKeyWUZXIWRDJPARFO-YDZAQYTQSA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one 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,9S,13S,14R,17S)-1,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 118912467
3,7-dimethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91744694
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 129265240
7,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22620839
4,10,13-trimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 633475
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 125030403
[(3S,8S,9S,10S,13R,14S,17R)-3-methoxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanol
CID 22296460
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
2,16-dimethyl-15-(6-methylheptan-2-yl)-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 629119
(5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
CID 23428235
(6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-2H-pyran-5-one
CID 135025511
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062

Frequently Asked Questions

What is the IUPAC name of (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one?
The IUPAC name of (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one (CID 10939487) is (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one.
What is the SMILES notation for (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one?
The canonical SMILES for (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one is CO[C@H]1CCC(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2/C=C/CCOC(=O)C1.
What is the InChIKey of (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one?
The InChIKey is WUZXIWRDJPARFO-YDZAQYTQSA-N. The full InChI is InChI=1S/C30H52O3/c1-21(2)10-9-11-23(4)27-15-16-28-26-12-7-8-19-33-29(31)20-24(32-6)14-13-22(3)25(26)17-18-30(27,28)5/h7,12,21-28H,8-11,13-20H2,1-6H3/b12-7+/t22?,23-,24+,25-,26-,27-,28+,30-/m1/s1.
What are the key properties of (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one?
(1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one has a molecular weight of 460.74 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one is sourced from PubChem (CID 10939487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).