(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

C35H44N2O8 — CID 176969866

About (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (PubChem CID 176969866) has the molecular formula C35H44N2O8 and a molecular weight of 620.74 g/mol. Its IUPAC name is (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.

Molecular Properties

• Compound Name: (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• PubChem CID: 176969866
• Molecular Formula: C35H44N2O8
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.31
• IUPAC Name: (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• SMILES: CC1=C(CO)C(=O)OC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=C(c5cnc(OC7COC7)cn5)C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C35H44N2O8/c1-17-9-27(44-32(41)22(17)14-38)18(2)23-5-6-24-20-11-29-35(45-29)28(39)10-21(26-12-37-30(13-36-26)43-19-15-42-16-19)31(40)34(35,4)25(20)7-8-33(23,24)3/h10,12-13,18-20,23-25,27-29,38-39H,5-9,11,14-16H2,1-4H3/t18-,20-,23+,24-,25-,27?,28-,29+,33+,34-,35+/m0/s1
• InChIKey: KVUTZSQCFIQUAJ-LRCNARDLSA-N
• XLogP: 3.45
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (CID 176969866) is (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.

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

The canonical SMILES for (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is CC1=C(CO)C(=O)OC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=C(c5cnc(OC7COC7)cn5)C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1.

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

The InChIKey is KVUTZSQCFIQUAJ-LRCNARDLSA-N. The full InChI is InChI=1S/C35H44N2O8/c1-17-9-27(44-32(41)22(17)14-38)18(2)23-5-6-24-20-11-29-35(45-29)28(39)10-21(26-12-37-30(13-36-26)43-19-15-42-16-19)31(40)34(35,4)25(20)7-8-33(23,24)3/h10,12-13,18-20,23-25,27-29,38-39H,5-9,11,14-16H2,1-4H3/t18-,20-,23+,24-,25-,27?,28-,29+,33+,34-,35+/m0/s1.

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

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one has a molecular weight of 620.74 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrazin-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is sourced from PubChem (CID 176969866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).