(13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol

C77H122N2O20 — CID 160891922

IUPAC(13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol
SMILESC=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O.C=CCC(O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN.CC(C)C1OC(C)C(O)C(O)C1O
InChIInChI=1S/C36H45NO5.C32H59NO11.C9H18O4/c1-4-5-6-7-8-16-19-22-25-31(38)30(3)36(42)29(2)24-21-18-15-13-11-9-10-12-14-17-20-23-26-34(41)37-35-32(39)27-28-33(35)40;1-3-7-31(43)21(2)32(44)20-30(42)19-29(41)17-25(37)11-5-10-24(36)16-28(40)18-27(39)15-23(35)9-4-8-22(34)14-26(38)12-6-13-33;1-4(2)9-8(12)7(11)6(10)5(3)13-9/h4-14,16-17,19-26,29-31,36,38-39,42H,1,15,18,27-28H2,2-3H3,(H,37,41);3-5,9,11,21-31,34-43H,1,6-8,10,12-20,33H2,2H3;4-12H,1-3H3/b6-5+,8-7+,10-9+,13-11+,14-12+,19-16+,20-17+,24-21+,25-22+,26-23+;9-4+,11-5+;
InChIKeySOJPGSZJJLDXLE-WCJJUFRRSA-N
MW1395.82 g/mol
LogP6.01
Rot. Bonds46

About (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol

(13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol (PubChem CID 160891922) has the molecular formula C77H122N2O20 and a molecular weight of 1395.82 g/mol. Its IUPAC name is (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol.

Molecular Properties

Compound Name(13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol
PubChem CID160891922
Molecular FormulaC77H122N2O20
Molecular Weight1395.82 g/mol
Exact Mass1394.86
IUPAC Name(13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol
SMILESC=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O.C=CCC(O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN.CC(C)C1OC(C)C(O)C(O)C1O
InChIInChI=1S/C36H45NO5.C32H59NO11.C9H18O4/c1-4-5-6-7-8-16-19-22-25-31(38)30(3)36(42)29(2)24-21-18-15-13-11-9-10-12-14-17-20-23-26-34(41)37-35-32(39)27-28-33(35)40;1-3-7-31(43)21(2)32(44)20-30(42)19-29(41)17-25(37)11-5-10-24(36)16-28(40)18-27(39)15-23(35)9-4-8-22(34)14-26(38)12-6-13-33;1-4(2)9-8(12)7(11)6(10)5(3)13-9/h4-14,16-17,19-26,29-31,36,38-39,42H,1,15,18,27-28H2,2-3H3,(H,37,41);3-5,9,11,21-31,34-43H,1,6-8,10,12-20,33H2,2H3;4-12H,1-3H3/b6-5+,8-7+,10-9+,13-11+,14-12+,19-16+,20-17+,24-21+,25-22+,26-23+;9-4+,11-5+;
InChIKeySOJPGSZJJLDXLE-WCJJUFRRSA-N
XLogP6.01
TPSA422.17 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds46
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001395.82
LogP ≤ 56.01
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol with MolForge

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Related Compounds

(2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide
CID 10057266
(2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide
CID 159649457
methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate
CID 11818765
(10E,20E)-27-amino-2-methylheptacosa-10,20-diene-3,5,7,9,13,15,17,19,23,25-decol;(10E,20E)-28-(benzylideneamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one;tris((2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide);(2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,10,12,18,20,22,24,26-undecaenamide;(10E,20E)-28-(ethylideneamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one;2-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]guanidine
CID 159876073
(2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide
CID 59713269
(15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one
CID 90992656
63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid
CID 162975459
(2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
CID 162958191
(2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29R,30S,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
CID 162958189
(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-oxotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid
CID 59980921
(6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide
CID 91177655
49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid
CID 72613011

Frequently Asked Questions

What is the IUPAC name of (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol?
The IUPAC name of (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol (CID 160891922) is (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol.
What is the SMILES notation for (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol?
The canonical SMILES for (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol is C=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O.C=CCC(O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN.CC(C)C1OC(C)C(O)C(O)C1O.
What is the InChIKey of (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol?
The InChIKey is SOJPGSZJJLDXLE-WCJJUFRRSA-N. The full InChI is InChI=1S/C36H45NO5.C32H59NO11.C9H18O4/c1-4-5-6-7-8-16-19-22-25-31(38)30(3)36(42)29(2)24-21-18-15-13-11-9-10-12-14-17-20-23-26-34(41)37-35-32(39)27-28-33(35)40;1-3-7-31(43)21(2)32(44)20-30(42)19-29(41)17-25(37)11-5-10-24(36)16-28(40)18-27(39)15-23(35)9-4-8-22(34)14-26(38)12-6-13-33;1-4(2)9-8(12)7(11)6(10)5(3)13-9/h4-14,16-17,19-26,29-31,36,38-39,42H,1,15,18,27-28H2,2-3H3,(H,37,41);3-5,9,11,21-31,34-43H,1,6-8,10,12-20,33H2,2H3;4-12H,1-3H3/b6-5+,8-7+,10-9+,13-11+,14-12+,19-16+,20-17+,24-21+,25-22+,26-23+;9-4+,11-5+;.
What are the key properties of (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol?
(13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol has a molecular weight of 1395.82 g/mol, XLogP of 6.01, 46 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (13E,23E)-31-amino-4,8,10,12,16,18,20,22,26,28-decahydroxy-5-methylhentriaconta-1,13,23-trien-6-one;(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E)-17,19-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-16,18-dimethylnonacosa-2,4,6,8,10,14,20,22,24,26,28-undecaenamide;2-methyl-6-propan-2-yloxane-3,4,5-triol is sourced from PubChem (CID 160891922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).