[(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate

C26H34O8 — CID 132531452

IUPAC[(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate
SMILESCCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@]35O[C@@H]5[C@H]4[C@]2(C)CC[C@H]1OC(=O)CC
InChIInChI=1S/C26H34O8/c1-6-16(27)30-12-24(5)14-8-11-25-19(23(14,4)10-9-15(24)31-17(28)7-2)21-26(33-21)18(20(25)32-25)13(3)22(29)34-26/h14-15,19-21H,6-12H2,1-5H3/t14-,15+,19-,20+,21+,23+,24-,25-,26+/m0/s1
InChIKeyXBCZYHNIAIPLAM-WCZHCFOLSA-N
MW474.55 g/mol
LogP3.21
Rot. Bonds5

About [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate

[(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate (PubChem CID 132531452) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate.

Molecular Properties

Compound Name[(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate
PubChem CID132531452
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate
SMILESCCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@]35O[C@@H]5[C@H]4[C@]2(C)CC[C@H]1OC(=O)CC
InChIInChI=1S/C26H34O8/c1-6-16(27)30-12-24(5)14-8-11-25-19(23(14,4)10-9-15(24)31-17(28)7-2)21-26(33-21)18(20(25)32-25)13(3)22(29)34-26/h14-15,19-21H,6-12H2,1-5H3/t14-,15+,19-,20+,21+,23+,24-,25-,26+/m0/s1
InChIKeyXBCZYHNIAIPLAM-WCZHCFOLSA-N
XLogP3.21
TPSA103.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate with MolForge

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Related Compounds

(18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate
CID 85201835
[(3S)-4-[2-[(2R,5R,6R,8aS)-5,8a-dimethyl-6-propanoyloxy-5-(propanoyloxymethyl)spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 91581938
[(3S,4E)-4-[2-[(2R,5R,6R,8aS)-5,8a-dimethyl-6-propanoyloxy-5-(propanoyloxymethyl)spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 59897208
[(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 10189585
(E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid
CID 25054090
[(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 10168499
[(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl] propanoate
CID 11762657
[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate
CID 56838038
[(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate
CID 177451385
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-propanoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl propanoate
CID 57331347
(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate
CID 14286063
[(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate
CID 162873611

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate?
The IUPAC name of [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate (CID 132531452) is [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate.
What is the SMILES notation for [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate?
The canonical SMILES for [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate is CCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@]35O[C@@H]5[C@H]4[C@]2(C)CC[C@H]1OC(=O)CC.
What is the InChIKey of [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate?
The InChIKey is XBCZYHNIAIPLAM-WCZHCFOLSA-N. The full InChI is InChI=1S/C26H34O8/c1-6-16(27)30-12-24(5)14-8-11-25-19(23(14,4)10-9-15(24)31-17(28)7-2)21-26(33-21)18(20(25)32-25)13(3)22(29)34-26/h14-15,19-21H,6-12H2,1-5H3/t14-,15+,19-,20+,21+,23+,24-,25-,26+/m0/s1.
What are the key properties of [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate?
[(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate has a molecular weight of 474.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate is sourced from PubChem (CID 132531452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).