2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine

C51H97N3O13 — CID 10373708

IUPAC2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine
SMILESCCCCCC1C(=O)OC(CCCN=C(N)N)C(C)C(O)C(C)/C=C(/C)CCCCC(O)CC(O)CC(O)CC(O)CC(O)C(O)/C=C(/C)C(O)CCCC(O)CCCC(O)CCC(C)C1O
InChIInChI=1S/C51H97N3O13/c1-7-8-9-20-43-49(65)33(3)23-24-38(56)18-12-17-37(55)19-13-21-44(61)34(4)27-45(62)46(63)31-42(60)30-41(59)29-40(58)28-39(57)16-11-10-15-32(2)26-35(5)48(64)36(6)47(67-50(43)66)22-14-25-54-51(52)53/h26-27,33,35-49,55-65H,7-25,28-31H2,1-6H3,(H4,52,53,54)/b32-26-,34-27-
InChIKeyFWJDNVXSNHUMEU-URLVWOCSSA-N
MW960.34 g/mol
LogP4.17
Rot. Bonds8

About 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine

2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine (PubChem CID 10373708) has the molecular formula C51H97N3O13 and a molecular weight of 960.34 g/mol. Its IUPAC name is 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine
PubChem CID10373708
Molecular FormulaC51H97N3O13
Molecular Weight960.34 g/mol
Exact Mass959.70
IUPAC Name2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine
SMILESCCCCCC1C(=O)OC(CCCN=C(N)N)C(C)C(O)C(C)/C=C(/C)CCCCC(O)CC(O)CC(O)CC(O)CC(O)C(O)/C=C(/C)C(O)CCCC(O)CCCC(O)CCC(C)C1O
InChIInChI=1S/C51H97N3O13/c1-7-8-9-20-43-49(65)33(3)23-24-38(56)18-12-17-37(55)19-13-21-44(61)34(4)27-45(62)46(63)31-42(60)30-41(59)29-40(58)28-39(57)16-11-10-15-32(2)26-35(5)48(64)36(6)47(67-50(43)66)22-14-25-54-51(52)53/h26-27,33,35-49,55-65H,7-25,28-31H2,1-6H3,(H4,52,53,54)/b32-26-,34-27-
InChIKeyFWJDNVXSNHUMEU-URLVWOCSSA-N
XLogP4.17
TPSA313.23 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.34
LogP ≤ 54.17
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine with MolForge

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Related Compounds

2-[5-[(4E,20E)-35-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
CID 71557153
2-[5-(33-butyl-10,12,14,16,18,19,22,24,28,32-decahydroxy-3,5,21,31-tetramethyl-34-oxo-1-oxacyclotetratriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine
CID 163056325
2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine
CID 163004408
2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
CID 162987557
2-[5-(35-butyl-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine
CID 78111774
2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
CID 102487110
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102134456
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
CID 139587148

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine (CID 10373708) is 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine is CCCCCC1C(=O)OC(CCCN=C(N)N)C(C)C(O)C(C)/C=C(/C)CCCCC(O)CC(O)CC(O)CC(O)CC(O)C(O)/C=C(/C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.
What is the InChIKey of 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine?
The InChIKey is FWJDNVXSNHUMEU-URLVWOCSSA-N. The full InChI is InChI=1S/C51H97N3O13/c1-7-8-9-20-43-49(65)33(3)23-24-38(56)18-12-17-37(55)19-13-21-44(61)34(4)27-45(62)46(63)31-42(60)30-41(59)29-40(58)28-39(57)16-11-10-15-32(2)26-35(5)48(64)36(6)47(67-50(43)66)22-14-25-54-51(52)53/h26-27,33,35-49,55-65H,7-25,28-31H2,1-6H3,(H4,52,53,54)/b32-26-,34-27-.
What are the key properties of 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine?
2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine has a molecular weight of 960.34 g/mol, XLogP of 4.17, 8 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine is sourced from PubChem (CID 10373708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).