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

C35H46N2O5 — CID 176969786

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

(1S,2R,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (PubChem CID 176969786) has the molecular formula C35H46N2O5 and a molecular weight of 574.76 g/mol. Its IUPAC name is (1S,2R,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.

Molecular Properties

• Compound Name: (1S,2R,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• PubChem CID: 176969786
• Molecular Formula: C35H46N2O5
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.34
• IUPAC Name: (1S,2R,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-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]4CC5O[C@]56[C@H](N(C)C)C=C(c5ccccn5)C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C35H46N2O5/c1-19-15-28(41-32(40)23(19)18-38)20(2)24-10-11-25-21-17-30-35(42-30)29(37(5)6)16-22(27-9-7-8-14-36-27)31(39)34(35,4)26(21)12-13-33(24,25)3/h7-9,14,16,20-21,24-26,28-30,38H,10-13,15,17-18H2,1-6H3/t20-,21-,24+,25-,26-,28?,29+,30?,33+,34-,35+/m0/s1
• InChIKey: KAKVZENIKLGQGC-XPKBIRPLSA-N
• XLogP: 4.84
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (CID 176969786) is (1S,2R,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-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,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?

The canonical SMILES for (1S,2R,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-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]4CC5O[C@]56[C@H](N(C)C)C=C(c5ccccn5)C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1.

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

The InChIKey is KAKVZENIKLGQGC-XPKBIRPLSA-N. The full InChI is InChI=1S/C35H46N2O5/c1-19-15-28(41-32(40)23(19)18-38)20(2)24-10-11-25-21-17-30-35(42-30)29(37(5)6)16-22(27-9-7-8-14-36-27)31(39)34(35,4)26(21)12-13-33(24,25)3/h7-9,14,16,20-21,24-26,28-30,38H,10-13,15,17-18H2,1-6H3/t20-,21-,24+,25-,26-,28?,29+,30?,33+,34-,35+/m0/s1.

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

(1S,2R,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one has a molecular weight of 574.76 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7R,11S,12S,15R,16S)-6-(dimethylamino)-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyridin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is sourced from PubChem (CID 176969786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).