(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate

C25H36O4 — CID 13075953

IUPAC(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCC2(C)C(=CC(O)C3C2CCC2(C)C(=O)C4CC4C32)C1
InChIInChI=1S/C25H36O4/c1-23(2,3)22(28)29-14-6-8-24(4)13(10-14)11-18(26)19-17(24)7-9-25(5)20(19)15-12-16(15)21(25)27/h11,14-20,26H,6-10,12H2,1-5H3
InChIKeyMLROWSBVFNKEEF-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.30
Rot. Bonds1

About (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate

(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate (PubChem CID 13075953) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate
PubChem CID13075953
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCC2(C)C(=CC(O)C3C2CCC2(C)C(=O)C4CC4C32)C1
InChIInChI=1S/C25H36O4/c1-23(2,3)22(28)29-14-6-8-24(4)13(10-14)11-18(26)19-17(24)7-9-25(5)20(19)15-12-16(15)21(25)27/h11,14-20,26H,6-10,12H2,1-5H3
InChIKeyMLROWSBVFNKEEF-UHFFFAOYSA-N
XLogP4.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate
CID 158771043
[(3S,7S,8R,9S,10R,13S,14S,16R)-16-acetyloxy-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45092585
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 10270782
[(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
CID 118691065
(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
CID 141110169
[(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 161483360
[(3S,7R,10R,13S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] methyl carbonate
CID 134866475
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015

Frequently Asked Questions

What is the IUPAC name of (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate?
The IUPAC name of (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate (CID 13075953) is (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate?
The canonical SMILES for (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCC2(C)C(=CC(O)C3C2CCC2(C)C(=O)C4CC4C32)C1.
What is the InChIKey of (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate?
The InChIKey is MLROWSBVFNKEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-23(2,3)22(28)29-14-6-8-24(4)13(10-14)11-18(26)19-17(24)7-9-25(5)20(19)15-12-16(15)21(25)27/h11,14-20,26H,6-10,12H2,1-5H3.
What are the key properties of (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate?
(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate has a molecular weight of 400.56 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 13075953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).