2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one

C40H53N3O7 — CID 176969904

IUPAC2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one
SMILESCC1=C(CN2CCOCC2)C(=O)OC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC5C[C@]56[C@@H](O)C=C(c5ncc(OC7COC7)cn5)C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C40H53N3O7/c1-22-13-33(50-37(46)29(22)19-43-9-11-47-12-10-43)23(2)30-5-6-31-27-14-24-16-40(24)34(44)15-28(35(45)39(40,4)32(27)7-8-38(30,31)3)36-41-17-25(18-42-36)49-26-20-48-21-26/h15,17-18,23-24,26-27,30-34,44H,5-14,16,19-21H2,1-4H3/t23-,24?,27-,30+,31-,32-,33?,34-,38+,39-,40+/m0/s1
InChIKeyBBGODQYWVDPSNV-OHWWBHNPSA-N
MW687.88 g/mol
LogP4.66
Rot. Bonds7

About 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one

2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one (PubChem CID 176969904) has the molecular formula C40H53N3O7 and a molecular weight of 687.88 g/mol. Its IUPAC name is 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one
PubChem CID176969904
Molecular FormulaC40H53N3O7
Molecular Weight687.88 g/mol
Exact Mass687.39
IUPAC Name2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one
SMILESCC1=C(CN2CCOCC2)C(=O)OC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC5C[C@]56[C@@H](O)C=C(c5ncc(OC7COC7)cn5)C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C40H53N3O7/c1-22-13-33(50-37(46)29(22)19-43-9-11-47-12-10-43)23(2)30-5-6-31-27-14-24-16-40(24)34(44)15-28(35(45)39(40,4)32(27)7-8-38(30,31)3)36-41-17-25(18-42-36)49-26-20-48-21-26/h15,17-18,23-24,26-27,30-34,44H,5-14,16,19-21H2,1-4H3/t23-,24?,27-,30+,31-,32-,33?,34-,38+,39-,40+/m0/s1
InChIKeyBBGODQYWVDPSNV-OHWWBHNPSA-N
XLogP4.66
TPSA120.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.88
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one (CID 176969904) is 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one is CC1=C(CN2CCOCC2)C(=O)OC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC5C[C@]56[C@@H](O)C=C(c5ncc(OC7COC7)cn5)C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one?
The InChIKey is BBGODQYWVDPSNV-OHWWBHNPSA-N. The full InChI is InChI=1S/C40H53N3O7/c1-22-13-33(50-37(46)29(22)19-43-9-11-47-12-10-43)23(2)30-5-6-31-27-14-24-16-40(24)34(44)15-28(35(45)39(40,4)32(27)7-8-38(30,31)3)36-41-17-25(18-42-36)49-26-20-48-21-26/h15,17-18,23-24,26-27,30-34,44H,5-14,16,19-21H2,1-4H3/t23-,24?,27-,30+,31-,32-,33?,34-,38+,39-,40+/m0/s1.
What are the key properties of 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one?
2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one has a molecular weight of 687.88 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(1S,2R,6S,7S,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-4-[5-(oxetan-3-yloxy)pyrimidin-2-yl]-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-4-methyl-5-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 176969904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).