(1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one

C32H46O7 — CID 16680629

About (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one

(1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one (PubChem CID 16680629) has the molecular formula C32H46O7 and a molecular weight of 542.71 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one
• PubChem CID: 16680629
• Molecular Formula: C32H46O7
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.32
• IUPAC Name: (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one
• SMILES: CCCCO[C@H]1CC(=O)[C@]2(C)[C@H]3CCC4=C(C[C@@H](O)[C@@]4(C)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O
• InChI: InChI=1S/C32H46O7/c1-7-8-11-37-24-15-26(34)31(6)22-10-9-21-19(20(22)14-27-32(31,39-27)28(24)35)13-25(33)30(21,5)18(4)23-12-16(2)17(3)29(36)38-23/h18,20,22-25,27-28,33,35H,7-15H2,1-6H3/t18-,20+,22+,23-,24+,25-,27-,28+,30+,31+,32+/m1/s1
• InChIKey: SYRCIRAMMABDCZ-NMYIAHEKSA-N
• XLogP: 4.43
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one?

The IUPAC name of (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one (CID 16680629) is (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one.

What is the SMILES notation for (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one?

The canonical SMILES for (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one is CCCCO[C@H]1CC(=O)[C@]2(C)[C@H]3CCC4=C(C[C@@H](O)[C@@]4(C)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O.

What is the InChIKey of (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one?

The InChIKey is SYRCIRAMMABDCZ-NMYIAHEKSA-N. The full InChI is InChI=1S/C32H46O7/c1-7-8-11-37-24-15-26(34)31(6)22-10-9-21-19(20(22)14-27-32(31,39-27)28(24)35)13-25(33)30(21,5)18(4)23-12-16(2)17(3)29(36)38-23/h18,20,22-25,27-28,33,35H,7-15H2,1-6H3/t18-,20+,22+,23-,24+,25-,27-,28+,30+,31+,32+/m1/s1.

What are the key properties of (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one?

(1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one has a molecular weight of 542.71 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one is sourced from PubChem (CID 16680629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).