3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid

C38H60O8 — CID 162906987

IUPAC3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid
SMILESCCCCOC(=O)CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC2C(C)CC(O)(C(C)C(C)C(=O)O)OC(C3)C21C
InChIInChI=1S/C38H60O8/c1-10-11-18-44-31(39)20-32(40)45-29-15-16-35(7)27-19-30-37(9)25(22(2)21-38(43,46-30)24(4)23(3)33(41)42)14-17-36(37,8)26(27)12-13-28(35)34(29,5)6/h22-25,28-30,43H,10-21H2,1-9H3,(H,41,42)
InChIKeyBMOGLDJYNKJONY-UHFFFAOYSA-N
MW644.89 g/mol
LogP7.46
Rot. Bonds9

About 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid

3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid (PubChem CID 162906987) has the molecular formula C38H60O8 and a molecular weight of 644.89 g/mol. Its IUPAC name is 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid
PubChem CID162906987
Molecular FormulaC38H60O8
Molecular Weight644.89 g/mol
Exact Mass644.43
IUPAC Name3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid
SMILESCCCCOC(=O)CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC2C(C)CC(O)(C(C)C(C)C(=O)O)OC(C3)C21C
InChIInChI=1S/C38H60O8/c1-10-11-18-44-31(39)20-32(40)45-29-15-16-35(7)27-19-30-37(9)25(22(2)21-38(43,46-30)24(4)23(3)33(41)42)14-17-36(37,8)26(27)12-13-28(35)34(29,5)6/h22-25,28-30,43H,10-21H2,1-9H3,(H,41,42)
InChIKeyBMOGLDJYNKJONY-UHFFFAOYSA-N
XLogP7.46
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 139585089
(2R,6R)-6-[(3R,5S,10S,12S,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 163079740
(2S)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 169088838
6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid
CID 129317251
(2R,6R)-6-[(3R,5R,10S,13R,14R,17R)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid
CID 162860767
2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid
CID 24893830
1-O-heptyl 3-O-[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanedioate
CID 46886087
[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 71587291
3-O-[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-butyl propanedioate
CID 46886072
[(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-octyldecanoate
CID 22964504
methyl (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14506437
3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid
CID 174318211

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid (CID 162906987) is 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid is CCCCOC(=O)CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC2C(C)CC(O)(C(C)C(C)C(=O)O)OC(C3)C21C.
What is the InChIKey of 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid?
The InChIKey is BMOGLDJYNKJONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O8/c1-10-11-18-44-31(39)20-32(40)45-29-15-16-35(7)27-19-30-37(9)25(22(2)21-38(43,46-30)24(4)23(3)33(41)42)14-17-36(37,8)26(27)12-13-28(35)34(29,5)6/h22-25,28-30,43H,10-21H2,1-9H3,(H,41,42).
What are the key properties of 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid?
3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid has a molecular weight of 644.89 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid is sourced from PubChem (CID 162906987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).