[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate

C47H63NO10 — CID 101457465

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(=O)C[C@@H]2c2cc3ccc2CCc2ccc(cc2)CC3)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C47H63NO10/c1-44(2,3)40(50)54-27-35-36(56-41(51)45(4,5)6)37(57-42(52)46(7,8)9)38(58-43(53)47(10,11)12)39(55-35)48-24-23-32(49)26-34(48)33-25-30-18-17-28-13-15-29(16-14-28)19-21-31(33)22-20-30/h13-16,20,22-25,34-39H,17-19,21,26-27H2,1-12H3/t34-,35-,36+,37+,38-,39-/m1/s1
InChIKeyQNWJNTYIUORIPX-HAWFYAJOSA-N
MW802.02 g/mol
LogP7.59
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101457465) has the molecular formula C47H63NO10 and a molecular weight of 802.02 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101457465
Molecular FormulaC47H63NO10
Molecular Weight802.02 g/mol
Exact Mass801.45
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(=O)C[C@@H]2c2cc3ccc2CCc2ccc(cc2)CC3)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C47H63NO10/c1-44(2,3)40(50)54-27-35-36(56-41(51)45(4,5)6)37(57-42(52)46(7,8)9)38(58-43(53)47(10,11)12)39(55-35)48-24-23-32(49)26-34(48)33-25-30-18-17-28-13-15-29(16-14-28)19-21-31(33)22-20-30/h13-16,20,22-25,34-39H,17-19,21,26-27H2,1-12H3/t34-,35-,36+,37+,38-,39-/m1/s1
InChIKeyQNWJNTYIUORIPX-HAWFYAJOSA-N
XLogP7.59
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.02
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101457465) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(=O)C[C@@H]2c2cc3ccc2CCc2ccc(cc2)CC3)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QNWJNTYIUORIPX-HAWFYAJOSA-N. The full InChI is InChI=1S/C47H63NO10/c1-44(2,3)40(50)54-27-35-36(56-41(51)45(4,5)6)37(57-42(52)46(7,8)9)38(58-43(53)47(10,11)12)39(55-35)48-24-23-32(49)26-34(48)33-25-30-18-17-28-13-15-29(16-14-28)19-21-31(33)22-20-30/h13-16,20,22-25,34-39H,17-19,21,26-27H2,1-12H3/t34-,35-,36+,37+,38-,39-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 802.02 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101457465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).