[(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate

C32H52O5 — CID 11038597

IUPAC[(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H](C[C@H]3O[C@]34C[C@@H](O)CC[C@]24C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)[C@@]12C
InChIInChI=1S/C32H52O5/c1-16(2)18(4)29(6)15-24(29)17(3)22-9-10-23-21-13-25-32(37-25)14-20(34)11-12-30(32,7)26(21)27(35)28(31(22,23)8)36-19(5)33/h16-18,20-28,34-35H,9-15H2,1-8H3/t17-,18+,20-,21-,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+/m0/s1
InChIKeyGWPJTMJCOFKZDT-HVMHYOINSA-N
MW516.76 g/mol
LogP5.60
Rot. Bonds5

About [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate

[(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate (PubChem CID 11038597) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate
PubChem CID11038597
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name[(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H](C[C@H]3O[C@]34C[C@@H](O)CC[C@]24C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)[C@@]12C
InChIInChI=1S/C32H52O5/c1-16(2)18(4)29(6)15-24(29)17(3)22-9-10-23-21-13-25-32(37-25)14-20(34)11-12-30(32,7)26(21)27(35)28(31(22,23)8)36-19(5)33/h16-18,20-28,34-35H,9-15H2,1-8H3/t17-,18+,20-,21-,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+/m0/s1
InChIKeyGWPJTMJCOFKZDT-HVMHYOINSA-N
XLogP5.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate with MolForge

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Related Compounds

[(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 102269964
[(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 163000353
[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125031372
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10549741
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478
[2-[(1S,2R,5R,7R,9S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 99601987
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
(1S,2R,5R,7S,9S,11S,12S,15S,16S)-2,16-dimethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-ol
CID 99576205

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate?
The IUPAC name of [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate (CID 11038597) is [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate?
The canonical SMILES for [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H](C[C@H]3O[C@]34C[C@@H](O)CC[C@]24C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)[C@@]12C.
What is the InChIKey of [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate?
The InChIKey is GWPJTMJCOFKZDT-HVMHYOINSA-N. The full InChI is InChI=1S/C32H52O5/c1-16(2)18(4)29(6)15-24(29)17(3)22-9-10-23-21-13-25-32(37-25)14-20(34)11-12-30(32,7)26(21)27(35)28(31(22,23)8)36-19(5)33/h16-18,20-28,34-35H,9-15H2,1-8H3/t17-,18+,20-,21-,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+/m0/s1.
What are the key properties of [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate?
[(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate has a molecular weight of 516.76 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate is sourced from PubChem (CID 11038597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).