[(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate

C28H38O10 — CID 23247218

IUPAC[(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@H](OC(C)=O)C=C[C@@]21C
InChIInChI=1S/C28H38O10/c1-14-9-10-22(35-18(5)30)27(8)12-11-21(34-17(4)29)15(2)24(27)25(36-19(6)31)28(38-20(7)32)16(3)26(33)37-23(28)13-14/h11-13,15-16,21-25H,9-10H2,1-8H3/b14-13-/t15-,16-,21+,22-,23-,24+,25-,27+,28-/m0/s1
InChIKeyFGFCJFRNDMWMST-MVGJUCCSSA-N
MW534.60 g/mol
LogP3.21
Rot. Bonds4

About [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate

[(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate (PubChem CID 23247218) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
PubChem CID23247218
Molecular FormulaC28H38O10
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Name[(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@H](OC(C)=O)C=C[C@@]21C
InChIInChI=1S/C28H38O10/c1-14-9-10-22(35-18(5)30)27(8)12-11-21(34-17(4)29)15(2)24(27)25(36-19(6)31)28(38-20(7)32)16(3)26(33)37-23(28)13-14/h11-13,15-16,21-25H,9-10H2,1-8H3/b14-13-/t15-,16-,21+,22-,23-,24+,25-,27+,28-/m0/s1
InChIKeyFGFCJFRNDMWMST-MVGJUCCSSA-N
XLogP3.21
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate with MolForge

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Related Compounds

leucasperones A
CID 11843975
Brialalepolide B
CID 52951754
Brialalepolide C
CID 52951755
briarlide G
CID 11342037
Briarlide A
CID 11354075
briarlide E
CID 11365691
briarlide D
CID 11445242
[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
CID 11671176
Junceellolide K
CID 11706144
briarlide C
CID 11753019
Briarlide B
CID 11753508
Leucasperone B
CID 11844108

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate?
The IUPAC name of [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate (CID 23247218) is [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate is CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@H](OC(C)=O)C=C[C@@]21C.
What is the InChIKey of [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate?
The InChIKey is FGFCJFRNDMWMST-MVGJUCCSSA-N. The full InChI is InChI=1S/C28H38O10/c1-14-9-10-22(35-18(5)30)27(8)12-11-21(34-17(4)29)15(2)24(27)25(36-19(6)31)28(38-20(7)32)16(3)26(33)37-23(28)13-14/h11-13,15-16,21-25H,9-10H2,1-8H3/b14-13-/t15-,16-,21+,22-,23-,24+,25-,27+,28-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate?
[(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate has a molecular weight of 534.60 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate is sourced from PubChem (CID 23247218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).