5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid

C39H50N4O15 — CID 163102502

IUPAC5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
SMILESCCNc1cc(O[C@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCN=C(N)NCCCCO)cc1C(=O)O
InChIInChI=1S/C39H50N4O15/c1-3-41-24-18-26(25(17-23(24)35(50)51)56-20-43-38(40)42-14-7-8-15-44)57-37-30(47)29(46)34(49)39(58-37)13-11-22-27(36(52)55-19-39)28(45)33(31(48)32(22)53-2)54-16-12-21-9-5-4-6-10-21/h4-6,9-10,17-18,29-30,34,37,41,44-49H,3,7-8,11-16,19-20H2,1-2H3,(H,50,51)(H3,40,42,43)/t29-,30-,34+,37+,39-/m1/s1
InChIKeyYAVYMRWNUVAZAA-SQOVIQDYSA-N
MW814.84 g/mol
LogP1.23
Rot. Bonds17

About 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid

5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid (PubChem CID 163102502) has the molecular formula C39H50N4O15 and a molecular weight of 814.84 g/mol. Its IUPAC name is 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
PubChem CID163102502
Molecular FormulaC39H50N4O15
Molecular Weight814.84 g/mol
Exact Mass814.33
IUPAC Name5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
SMILESCCNc1cc(O[C@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCN=C(N)NCCCCO)cc1C(=O)O
InChIInChI=1S/C39H50N4O15/c1-3-41-24-18-26(25(17-23(24)35(50)51)56-20-43-38(40)42-14-7-8-15-44)57-37-30(47)29(46)34(49)39(58-37)13-11-22-27(36(52)55-19-39)28(45)33(31(48)32(22)53-2)54-16-12-21-9-5-4-6-10-21/h4-6,9-10,17-18,29-30,34,37,41,44-49H,3,7-8,11-16,19-20H2,1-2H3,(H,50,51)(H3,40,42,43)/t29-,30-,34+,37+,39-/m1/s1
InChIKeyYAVYMRWNUVAZAA-SQOVIQDYSA-N
XLogP1.23
TPSA293.57 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.84
LogP ≤ 51.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The IUPAC name of 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid (CID 163102502) is 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid.
What is the SMILES notation for 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The canonical SMILES for 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid is CCNc1cc(O[C@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCN=C(N)NCCCCO)cc1C(=O)O.
What is the InChIKey of 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The InChIKey is YAVYMRWNUVAZAA-SQOVIQDYSA-N. The full InChI is InChI=1S/C39H50N4O15/c1-3-41-24-18-26(25(17-23(24)35(50)51)56-20-43-38(40)42-14-7-8-15-44)57-37-30(47)29(46)34(49)39(58-37)13-11-22-27(36(52)55-19-39)28(45)33(31(48)32(22)53-2)54-16-12-21-9-5-4-6-10-21/h4-6,9-10,17-18,29-30,34,37,41,44-49H,3,7-8,11-16,19-20H2,1-2H3,(H,50,51)(H3,40,42,43)/t29-,30-,34+,37+,39-/m1/s1.
What are the key properties of 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid has a molecular weight of 814.84 g/mol, XLogP of 1.23, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid is sourced from PubChem (CID 163102502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).