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

C30H40O11 — CID 11685628

IUPAC[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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(C)=O
InChIInChI=1S/C30H40O11/c1-9-10-23(34)39-20-13-15(2)14-22-30(29(8,41-30)27(35)40-22)26(38-19(6)33)24-16(3)11-12-21(36-17(4)31)28(24,7)25(20)37-18(5)32/h11,14,20-22,24-26H,9-10,12-13H2,1-8H3/b15-14-/t20-,21-,22-,24+,25-,26-,28-,29-,30-/m0/s1
InChIKeyNPTOHZVEIRUREE-CJXYZPBRSA-N
MW576.64 g/mol
LogP3.27
Rot. Bonds6

About [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate (PubChem CID 11685628) has the molecular formula C30H40O11 and a molecular weight of 576.64 g/mol. Its IUPAC name is [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate
PubChem CID11685628
Molecular FormulaC30H40O11
Molecular Weight576.64 g/mol
Exact Mass576.26
IUPAC Name[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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(C)=O
InChIInChI=1S/C30H40O11/c1-9-10-23(34)39-20-13-15(2)14-22-30(29(8,41-30)27(35)40-22)26(38-19(6)33)24-16(3)11-12-21(36-17(4)31)28(24,7)25(20)37-18(5)32/h11,14,20-22,24-26H,9-10,12-13H2,1-8H3/b15-14-/t20-,21-,22-,24+,25-,26-,28-,29-,30-/m0/s1
InChIKeyNPTOHZVEIRUREE-CJXYZPBRSA-N
XLogP3.27
TPSA144.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 53.27
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)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate (CID 11685628) is [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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(C)=O.
What is the InChIKey of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate?
The InChIKey is NPTOHZVEIRUREE-CJXYZPBRSA-N. The full InChI is InChI=1S/C30H40O11/c1-9-10-23(34)39-20-13-15(2)14-22-30(29(8,41-30)27(35)40-22)26(38-19(6)33)24-16(3)11-12-21(36-17(4)31)28(24,7)25(20)37-18(5)32/h11,14,20-22,24-26H,9-10,12-13H2,1-8H3/b15-14-/t20-,21-,22-,24+,25-,26-,28-,29-,30-/m0/s1.
What are the key properties of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-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)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate has a molecular weight of 576.64 g/mol, XLogP of 3.27, 6 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)-2,7,9-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate is sourced from PubChem (CID 11685628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).