(1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one

C25H27NO6 — CID 11362624

IUPAC(1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one
SMILESC[C@@]12CCC(=O)N1[C@H]1[C@H](OCc3ccccc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]1O2
InChIInChI=1S/C25H27NO6/c1-25-13-12-19(27)26(25)20-22(32-25)21-18(15-29-23(31-21)17-10-6-3-7-11-17)30-24(20)28-14-16-8-4-2-5-9-16/h2-11,18,20-24H,12-15H2,1H3/t18-,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyRLLFICUTSAWFGM-OAOCPRPWSA-N
MW437.49 g/mol
LogP3.15
Rot. Bonds4

About (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one

(1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one (PubChem CID 11362624) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one.

Molecular Properties

Compound Name(1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one
PubChem CID11362624
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one
SMILESC[C@@]12CCC(=O)N1[C@H]1[C@H](OCc3ccccc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]1O2
InChIInChI=1S/C25H27NO6/c1-25-13-12-19(27)26(25)20-22(32-25)21-18(15-29-23(31-21)17-10-6-3-7-11-17)30-24(20)28-14-16-8-4-2-5-9-16/h2-11,18,20-24H,12-15H2,1H3/t18-,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyRLLFICUTSAWFGM-OAOCPRPWSA-N
XLogP3.15
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one with MolForge

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Related Compounds

[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 11181717
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 24777481
[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 101847979
[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 102410939
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 102410941
[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 102410945
1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4lambda6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
CID 134841204
(1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane
CID 134881896
[(4S,7S)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 135019016
[(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 135019111
[(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone
CID 135037124
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 139255571

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one?
The IUPAC name of (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one (CID 11362624) is (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one.
What is the SMILES notation for (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one?
The canonical SMILES for (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one is C[C@@]12CCC(=O)N1[C@H]1[C@H](OCc3ccccc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]1O2.
What is the InChIKey of (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one?
The InChIKey is RLLFICUTSAWFGM-OAOCPRPWSA-N. The full InChI is InChI=1S/C25H27NO6/c1-25-13-12-19(27)26(25)20-22(32-25)21-18(15-29-23(31-21)17-10-6-3-7-11-17)30-24(20)28-14-16-8-4-2-5-9-16/h2-11,18,20-24H,12-15H2,1H3/t18-,20-,21-,22+,23-,24-,25-/m1/s1.
What are the key properties of (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one?
(1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one has a molecular weight of 437.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one is sourced from PubChem (CID 11362624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).