(5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one

C37H66O7 — CID 44559040

IUPAC(5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@H](O)CCCCC[C@H]2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(39)20-17-16-18-21-32-28-30(27-29(2)38)37(42)43-32/h14-15,30-36,39-41H,3-13,16-28H2,1-2H3/b15-14-/t30?,31-,32+,33-,34-,35-,36-/m1/s1
InChIKeyLAHISNRJSVBVFU-WYJFTBTDSA-N
MW622.93 g/mol
LogP7.91
Rot. Bonds27

About (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one

(5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 44559040) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID44559040
Molecular FormulaC37H66O7
Molecular Weight622.93 g/mol
Exact Mass622.48
IUPAC Name(5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@H](O)CCCCC[C@H]2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(39)20-17-16-18-21-32-28-30(27-29(2)38)37(42)43-32/h14-15,30-36,39-41H,3-13,16-28H2,1-2H3/b15-14-/t30?,31-,32+,33-,34-,35-,36-/m1/s1
InChIKeyLAHISNRJSVBVFU-WYJFTBTDSA-N
XLogP7.91
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one (CID 44559040) is (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@H](O)CCCCC[C@H]2CC(CC(C)=O)C(=O)O2)O1.
What is the InChIKey of (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is LAHISNRJSVBVFU-WYJFTBTDSA-N. The full InChI is InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(39)20-17-16-18-21-32-28-30(27-29(2)38)37(42)43-32/h14-15,30-36,39-41H,3-13,16-28H2,1-2H3/b15-14-/t30?,31-,32+,33-,34-,35-,36-/m1/s1.
What are the key properties of (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one?
(5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 622.93 g/mol, XLogP of 7.91, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 44559040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).