[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate

C31H42O11 — CID 11548828

IUPAC[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate
SMILESCCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(=O)CC
InChIInChI=1S/C31H42O11/c1-9-11-24(35)39-20-14-16(3)15-22-31(30(8,42-31)28(36)40-22)27(38-19(6)33)25-17(4)12-13-21(37-18(5)32)29(25,7)26(20)41-23(34)10-2/h12,15,20-22,25-27H,9-11,13-14H2,1-8H3/b16-15-/t20-,21-,22-,25+,26-,27-,29-,30-,31-/m0/s1
InChIKeyIKFPLXHSMAIESM-IGUOHBOOSA-N
MW590.67 g/mol
LogP3.66
Rot. Bonds7

About [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate

[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate (PubChem CID 11548828) has the molecular formula C31H42O11 and a molecular weight of 590.67 g/mol. Its IUPAC name is [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate
PubChem CID11548828
Molecular FormulaC31H42O11
Molecular Weight590.67 g/mol
Exact Mass590.27
IUPAC Name[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate
SMILESCCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(=O)CC
InChIInChI=1S/C31H42O11/c1-9-11-24(35)39-20-14-16(3)15-22-31(30(8,42-31)28(36)40-22)27(38-19(6)33)25-17(4)12-13-21(37-18(5)32)29(25,7)26(20)41-23(34)10-2/h12,15,20-22,25-27H,9-11,13-14H2,1-8H3/b16-15-/t20-,21-,22-,25+,26-,27-,29-,30-,31-/m0/s1
InChIKeyIKFPLXHSMAIESM-IGUOHBOOSA-N
XLogP3.66
TPSA144.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate with MolForge

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Related Compounds

methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44409570
Enhydrin
CID 5281441
Brialalepolide B
CID 52951754
Brialalepolide C
CID 52951755
CID 12309472
CID 12309472
[(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate
CID 71719413
methyl (1S,2R,4R,6E,8S,9S,10R)-8-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-11-methylidene-12-oxo-3,13-dioxatricyclo[8.3.0.02,4]tridec-6-ene-7-carboxylate
CID 145992621
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44398274
Uvedalin
CID 73353398
methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
CID 122178695
briarlide G
CID 11342037
Briarlide A
CID 11354075

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate?
The IUPAC name of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate (CID 11548828) is [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate.
What is the SMILES notation for [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate?
The canonical SMILES for [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate is CCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(=O)CC.
What is the InChIKey of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate?
The InChIKey is IKFPLXHSMAIESM-IGUOHBOOSA-N. The full InChI is InChI=1S/C31H42O11/c1-9-11-24(35)39-20-14-16(3)15-22-31(30(8,42-31)28(36)40-22)27(38-19(6)33)25-17(4)12-13-21(37-18(5)32)29(25,7)26(20)41-23(34)10-2/h12,15,20-22,25-27H,9-11,13-14H2,1-8H3/b16-15-/t20-,21-,22-,25+,26-,27-,29-,30-,31-/m0/s1.
What are the key properties of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate?
[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate has a molecular weight of 590.67 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate is sourced from PubChem (CID 11548828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).