N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide

C74H119NO9 — CID 162411010

IUPACN-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccccc2)C1OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C74H119NO9/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-48-56-67(76)75-64(68-65(83-74(3,4)84-68)55-47-36-34-32-30-18-16-14-12-10-8-6-2)59-79-73-71(78-58-62-51-43-39-44-52-62)70(77-57-61-49-41-38-42-50-61)69-66(81-73)60-80-72(82-69)63-53-45-40-46-54-63/h38-46,49-54,64-66,68-73H,5-37,47-48,55-60H2,1-4H3,(H,75,76)/t64-,65+,66?,68-,69-,70?,71?,72?,73-/m0/s1
InChIKeyVGCXDLSGUSHTQA-QZWFYUSNSA-N
MW1166.76 g/mol
LogP19.49
Rot. Bonds49

About N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide

N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide (PubChem CID 162411010) has the molecular formula C74H119NO9 and a molecular weight of 1166.76 g/mol. Its IUPAC name is N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
PubChem CID162411010
Molecular FormulaC74H119NO9
Molecular Weight1166.76 g/mol
Exact Mass1165.89
IUPAC NameN-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccccc2)C1OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C74H119NO9/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-48-56-67(76)75-64(68-65(83-74(3,4)84-68)55-47-36-34-32-30-18-16-14-12-10-8-6-2)59-79-73-71(78-58-62-51-43-39-44-52-62)70(77-57-61-49-41-38-42-50-61)69-66(81-73)60-80-72(82-69)63-53-45-40-46-54-63/h38-46,49-54,64-66,68-73H,5-37,47-48,55-60H2,1-4H3,(H,75,76)/t64-,65+,66?,68-,69-,70?,71?,72?,73-/m0/s1
InChIKeyVGCXDLSGUSHTQA-QZWFYUSNSA-N
XLogP19.49
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.76
LogP ≤ 519.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide?
The IUPAC name of N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide (CID 162411010) is N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide.
What is the SMILES notation for N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide?
The canonical SMILES for N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccccc2)C1OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC.
What is the InChIKey of N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide?
The InChIKey is VGCXDLSGUSHTQA-QZWFYUSNSA-N. The full InChI is InChI=1S/C74H119NO9/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-48-56-67(76)75-64(68-65(83-74(3,4)84-68)55-47-36-34-32-30-18-16-14-12-10-8-6-2)59-79-73-71(78-58-62-51-43-39-44-52-62)70(77-57-61-49-41-38-42-50-61)69-66(81-73)60-80-72(82-69)63-53-45-40-46-54-63/h38-46,49-54,64-66,68-73H,5-37,47-48,55-60H2,1-4H3,(H,75,76)/t64-,65+,66?,68-,69-,70?,71?,72?,73-/m0/s1.
What are the key properties of N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide?
N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide has a molecular weight of 1166.76 g/mol, XLogP of 19.49, 49 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide is sourced from PubChem (CID 162411010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).