[(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate

C32H50O7 — CID 157384020

IUPAC[(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1C[C@H](C)[C@@]2(C)[C@H]([C@H]1C)[C@H](C)[C@]13O[C@@]1(C)C(=O)O[C@H]3/C=C(/C)C[C@H](OC(=O)CCC)[C@@H]2C
InChIInChI=1S/C32H50O7/c1-10-12-14-27(34)36-23-17-19(4)30(8)21(6)24(37-26(33)13-11-2)15-18(3)16-25-32(22(7)28(30)20(23)5)31(9,39-32)29(35)38-25/h16,19-25,28H,10-15,17H2,1-9H3/b18-16-/t19-,20-,21-,22-,23-,24-,25-,28+,30+,31-,32+/m0/s1
InChIKeyDEEIKGQGYSIELN-IJYYQPOLSA-N
MW546.75 g/mol
LogP6.17
Rot. Bonds7

About [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate

[(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate (PubChem CID 157384020) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate
PubChem CID157384020
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name[(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1C[C@H](C)[C@@]2(C)[C@H]([C@H]1C)[C@H](C)[C@]13O[C@@]1(C)C(=O)O[C@H]3/C=C(/C)C[C@H](OC(=O)CCC)[C@@H]2C
InChIInChI=1S/C32H50O7/c1-10-12-14-27(34)36-23-17-19(4)30(8)21(6)24(37-26(33)13-11-2)15-18(3)16-25-32(22(7)28(30)20(23)5)31(9,39-32)29(35)38-25/h16,19-25,28H,10-15,17H2,1-9H3/b18-16-/t19-,20-,21-,22-,23-,24-,25-,28+,30+,31-,32+/m0/s1
InChIKeyDEEIKGQGYSIELN-IJYYQPOLSA-N
XLogP6.17
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate?
The IUPAC name of [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate (CID 157384020) is [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate.
What is the SMILES notation for [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate?
The canonical SMILES for [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate is CCCCC(=O)O[C@H]1C[C@H](C)[C@@]2(C)[C@H]([C@H]1C)[C@H](C)[C@]13O[C@@]1(C)C(=O)O[C@H]3/C=C(/C)C[C@H](OC(=O)CCC)[C@@H]2C.
What is the InChIKey of [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate?
The InChIKey is DEEIKGQGYSIELN-IJYYQPOLSA-N. The full InChI is InChI=1S/C32H50O7/c1-10-12-14-27(34)36-23-17-19(4)30(8)21(6)24(37-26(33)13-11-2)15-18(3)16-25-32(22(7)28(30)20(23)5)31(9,39-32)29(35)38-25/h16,19-25,28H,10-15,17H2,1-9H3/b18-16-/t19-,20-,21-,22-,23-,24-,25-,28+,30+,31-,32+/m0/s1.
What are the key properties of [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate?
[(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate has a molecular weight of 546.75 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate is sourced from PubChem (CID 157384020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).