[(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate

C27H38O5 — CID 10026377

IUPAC[(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H38O5/c1-6-7-8-21(30)32-27(16(3)28)15(2)13-19-22-18(10-12-26(19,27)5)25(4)11-9-17(29)14-20(25)23-24(22)31-23/h14-15,18-19,22-24H,6-13H2,1-5H3/t15-,18-,19-,22+,23+,24-,25+,26-,27-/m0/s1
InChIKeyYDPRUUJSSSDKEW-JWNSKJSWSA-N
MW442.60 g/mol
LogP4.81
Rot. Bonds5

About [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate

[(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate (PubChem CID 10026377) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate.

Molecular Properties

Compound Name[(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate
PubChem CID10026377
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name[(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H38O5/c1-6-7-8-21(30)32-27(16(3)28)15(2)13-19-22-18(10-12-26(19,27)5)25(4)11-9-17(29)14-20(25)23-24(22)31-23/h14-15,18-19,22-24H,6-13H2,1-5H3/t15-,18-,19-,22+,23+,24-,25+,26-,27-/m0/s1
InChIKeyYDPRUUJSSSDKEW-JWNSKJSWSA-N
XLogP4.81
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate with MolForge

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Related Compounds

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[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate
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[(8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
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ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate
CID 121358220
2-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl acetate
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(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
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[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
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[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
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[(6S,8S,9S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
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[(8R,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 24867262

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate?
The IUPAC name of [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate (CID 10026377) is [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate.
What is the SMILES notation for [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate?
The canonical SMILES for [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate is CCCCC(=O)O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate?
The InChIKey is YDPRUUJSSSDKEW-JWNSKJSWSA-N. The full InChI is InChI=1S/C27H38O5/c1-6-7-8-21(30)32-27(16(3)28)15(2)13-19-22-18(10-12-26(19,27)5)25(4)11-9-17(29)14-20(25)23-24(22)31-23/h14-15,18-19,22-24H,6-13H2,1-5H3/t15-,18-,19-,22+,23+,24-,25+,26-,27-/m0/s1.
What are the key properties of [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate?
[(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate has a molecular weight of 442.60 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate is sourced from PubChem (CID 10026377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).