propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate

C28H40O11 — CID 44575301

IUPACpropyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate
SMILESCCCOC(=O)C1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@H]2OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C28H40O11/c1-8-11-35-23(32)17-13-19(37-16(4)30)25(5)18(36-15(3)29)10-9-14(2)12-20-28(22(31)21(25)26(17,6)34)27(7,39-28)24(33)38-20/h12,17-22,31,34H,8-11,13H2,1-7H3/b14-12-/t17?,18-,19+,20+,21-,22-,25+,26+,27-,28+/m1/s1
InChIKeyHFIUYBJQFIIKDR-UOUZAONYSA-N
MW552.62 g/mol
LogP1.75
Rot. Bonds5

About propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate

propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate (PubChem CID 44575301) has the molecular formula C28H40O11 and a molecular weight of 552.62 g/mol. Its IUPAC name is propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate.

Molecular Properties

Compound Namepropyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate
PubChem CID44575301
Molecular FormulaC28H40O11
Molecular Weight552.62 g/mol
Exact Mass552.26
IUPAC Namepropyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate
SMILESCCCOC(=O)C1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@H]2OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C28H40O11/c1-8-11-35-23(32)17-13-19(37-16(4)30)25(5)18(36-15(3)29)10-9-14(2)12-20-28(22(31)21(25)26(17,6)34)27(7,39-28)24(33)38-20/h12,17-22,31,34H,8-11,13H2,1-7H3/b14-12-/t17?,18-,19+,20+,21-,22-,25+,26+,27-,28+/m1/s1
InChIKeyHFIUYBJQFIIKDR-UOUZAONYSA-N
XLogP1.75
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 51.75
H-Bond Donors ≤ 52
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 propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate?
The IUPAC name of propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate (CID 44575301) is propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate.
What is the SMILES notation for propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate?
The canonical SMILES for propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate is CCCOC(=O)C1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@H]2OC(C)=O)[C@@]1(C)O.
What is the InChIKey of propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate?
The InChIKey is HFIUYBJQFIIKDR-UOUZAONYSA-N. The full InChI is InChI=1S/C28H40O11/c1-8-11-35-23(32)17-13-19(37-16(4)30)25(5)18(36-15(3)29)10-9-14(2)12-20-28(22(31)21(25)26(17,6)34)27(7,39-28)24(33)38-20/h12,17-22,31,34H,8-11,13H2,1-7H3/b14-12-/t17?,18-,19+,20+,21-,22-,25+,26+,27-,28+/m1/s1.
What are the key properties of propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate?
propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate has a molecular weight of 552.62 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1R,2R,3S,4R,7S,8S,9R,12Z,14S,17S)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-5-carboxylate is sourced from PubChem (CID 44575301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).