[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate

C30H40O13 — CID 177414022

IUPAC[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
SMILESCCCC(=O)OC1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23C(OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H40O13/c1-9-10-20(35)42-21-14(2)13-19-30(29(8,43-30)26(36)41-19)25(40-17(5)33)23-27(6,12-11-18(34)28(23,7)37)24(39-16(4)32)22(21)38-15(3)31/h11-13,18-19,21-25,34,37H,9-10H2,1-8H3/b14-13-/t18-,19+,21?,22-,23-,24+,25?,27+,28-,29+,30+/m1/s1
InChIKeyDVWNRUWDZLVEMY-RJXZEEDLSA-N
MW608.64 g/mol
LogP1.21
Rot. Bonds6

About [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate

[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate (PubChem CID 177414022) has the molecular formula C30H40O13 and a molecular weight of 608.64 g/mol. Its IUPAC name is [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate.

Molecular Properties

Compound Name[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
PubChem CID177414022
Molecular FormulaC30H40O13
Molecular Weight608.64 g/mol
Exact Mass608.25
IUPAC Name[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
SMILESCCCC(=O)OC1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23C(OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H40O13/c1-9-10-20(35)42-21-14(2)13-19-30(29(8,43-30)26(36)41-19)25(40-17(5)33)23-27(6,12-11-18(34)28(23,7)37)24(39-16(4)32)22(21)38-15(3)31/h11-13,18-19,21-25,34,37H,9-10H2,1-8H3/b14-13-/t18-,19+,21?,22-,23-,24+,25?,27+,28-,29+,30+/m1/s1
InChIKeyDVWNRUWDZLVEMY-RJXZEEDLSA-N
XLogP1.21
TPSA184.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate with MolForge

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Related Compounds

[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 163191648
[(1S,2S,3S,4R,5R,8S,9R,10S,11S,12Z,14S,17R)-2,5-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 11421689
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
CID 177469930
[(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate
CID 162875617
[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate
CID 162864361
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
CID 177388714
[(1S,2S,3S,4S,5R,8R,9S,11R,17R)-2,9-diacetyloxy-4,5-dihydroxy-12-(hydroxymethyl)-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
CID 163194895
(2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate
CID 73086243
(2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate
CID 162867874
(2,7,9-triacetyloxy-11-butanoyloxy-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 73059424
(2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate
CID 163103327
(2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate
CID 74323417

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate?
The IUPAC name of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate (CID 177414022) is [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate.
What is the SMILES notation for [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate?
The canonical SMILES for [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate is CCCC(=O)OC1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23C(OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate?
The InChIKey is DVWNRUWDZLVEMY-RJXZEEDLSA-N. The full InChI is InChI=1S/C30H40O13/c1-9-10-20(35)42-21-14(2)13-19-30(29(8,43-30)26(36)41-19)25(40-17(5)33)23-27(6,12-11-18(34)28(23,7)37)24(39-16(4)32)22(21)38-15(3)31/h11-13,18-19,21-25,34,37H,9-10H2,1-8H3/b14-13-/t18-,19+,21?,22-,23-,24+,25?,27+,28-,29+,30+/m1/s1.
What are the key properties of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate?
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate has a molecular weight of 608.64 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate is sourced from PubChem (CID 177414022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).