[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate

C26H35ClO5 — CID 88609377

IUPAC[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C26H35ClO5/c1-6-22(30)32-25(20(29)13-27)15(3)10-18-19-9-14(2)17-11-16(28)7-8-23(17,4)26(19)21(31-26)12-24(18,25)5/h11,14-15,18-19,21H,6-10,12-13H2,1-5H3/t14-,15-,18-,19-,21-,23-,24-,25-,26-/m0/s1
InChIKeyDMZXWZLYEXVCKH-WGCXFBLPSA-N
MW463.01 g/mol
LogP4.64
Rot. Bonds4

About [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate

[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate (PubChem CID 88609377) has the molecular formula C26H35ClO5 and a molecular weight of 463.01 g/mol. Its IUPAC name is [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate.

Molecular Properties

Compound Name[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate
PubChem CID88609377
Molecular FormulaC26H35ClO5
Molecular Weight463.01 g/mol
Exact Mass462.22
IUPAC Name[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C26H35ClO5/c1-6-22(30)32-25(20(29)13-27)15(3)10-18-19-9-14(2)17-11-16(28)7-8-23(17,4)26(19)21(31-26)12-24(18,25)5/h11,14-15,18-19,21H,6-10,12-13H2,1-5H3/t14-,15-,18-,19-,21-,23-,24-,25-,26-/m0/s1
InChIKeyDMZXWZLYEXVCKH-WGCXFBLPSA-N
XLogP4.64
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate with MolForge

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Related Compounds

[(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88609390
[(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate
CID 56636184
[(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
CID 88756857
(1S,8S,13R,14R,17S)-8-fluoro-2,13,15-trimethyl-5-oxo-14-propanoyloxy-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carbothioic S-acid
CID 58653053
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 57374814
[(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88689165
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate
CID 169490800
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-17-(2-chloroacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12848867
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87925019
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70363793
[(7S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806009

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate?
The IUPAC name of [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate (CID 88609377) is [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate.
What is the SMILES notation for [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate?
The canonical SMILES for [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate is CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@]34O[C@H]4C[C@@]21C.
What is the InChIKey of [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate?
The InChIKey is DMZXWZLYEXVCKH-WGCXFBLPSA-N. The full InChI is InChI=1S/C26H35ClO5/c1-6-22(30)32-25(20(29)13-27)15(3)10-18-19-9-14(2)17-11-16(28)7-8-23(17,4)26(19)21(31-26)12-24(18,25)5/h11,14-15,18-19,21H,6-10,12-13H2,1-5H3/t14-,15-,18-,19-,21-,23-,24-,25-,26-/m0/s1.
What are the key properties of [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate?
[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate has a molecular weight of 463.01 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate is sourced from PubChem (CID 88609377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).