[(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate

C26H38O8 — CID 44584608

IUPAC[(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23C(CC[C@H]4C(=O)O[C@@H](O[C@H]2O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C26H38O8/c1-6-8-16(28)32-18-19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20(18)31-13(2)27/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15?,17+,18-,19+,20-,22+,23-,25-,26+/m1/s1
InChIKeyKCKYJGIIASZZST-FBJQRXSASA-N
MW478.58 g/mol
LogP3.34
Rot. Bonds4

About [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate

[(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate (PubChem CID 44584608) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate
PubChem CID44584608
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name[(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23C(CC[C@H]4C(=O)O[C@@H](O[C@H]2O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C26H38O8/c1-6-8-16(28)32-18-19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20(18)31-13(2)27/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15?,17+,18-,19+,20-,22+,23-,25-,26+/m1/s1
InChIKeyKCKYJGIIASZZST-FBJQRXSASA-N
XLogP3.34
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate?
The IUPAC name of [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate (CID 44584608) is [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate.
What is the SMILES notation for [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate?
The canonical SMILES for [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate is CCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23C(CC[C@H]4C(=O)O[C@@H](O[C@H]2O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate?
The InChIKey is KCKYJGIIASZZST-FBJQRXSASA-N. The full InChI is InChI=1S/C26H38O8/c1-6-8-16(28)32-18-19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20(18)31-13(2)27/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15?,17+,18-,19+,20-,22+,23-,25-,26+/m1/s1.
What are the key properties of [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate?
[(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate has a molecular weight of 478.58 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,9R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] butanoate is sourced from PubChem (CID 44584608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).