acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol

C36H59ClN2O8 — CID 145360485

IUPACacetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol
SMILESCC=O.CCCCOC1CC(C)C/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CCC(C)(C(NC)C(=O)O)C(O)C1.CO
InChIInChI=1S/C33H51ClN2O6.C2H4O.CH4O/c1-8-9-16-42-25-18-23(3)13-11-10-12-22(2)17-24-19-26(30(34)27(20-24)41-7)36(6)29(38)14-15-33(4,28(37)21-25)31(35-5)32(39)40;1-2-3;1-2/h10-12,19-20,23,25,28,31,35,37H,8-9,13-18,21H2,1-7H3,(H,39,40);2H,1H3;2H,1H3/b11-10+,22-12+;;
InChIKeyZTIQBTBWQASVMN-QEWMUQJDSA-N
MW683.33 g/mol
LogP6.00
Rot. Bonds8

About acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol

acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol (PubChem CID 145360485) has the molecular formula C36H59ClN2O8 and a molecular weight of 683.33 g/mol. Its IUPAC name is acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol.

Molecular Properties

Compound Nameacetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol
PubChem CID145360485
Molecular FormulaC36H59ClN2O8
Molecular Weight683.33 g/mol
Exact Mass682.40
IUPAC Nameacetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol
SMILESCC=O.CCCCOC1CC(C)C/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CCC(C)(C(NC)C(=O)O)C(O)C1.CO
InChIInChI=1S/C33H51ClN2O6.C2H4O.CH4O/c1-8-9-16-42-25-18-23(3)13-11-10-12-22(2)17-24-19-26(30(34)27(20-24)41-7)36(6)29(38)14-15-33(4,28(37)21-25)31(35-5)32(39)40;1-2-3;1-2/h10-12,19-20,23,25,28,31,35,37H,8-9,13-18,21H2,1-7H3,(H,39,40);2H,1H3;2H,1H3/b11-10+,22-12+;;
InChIKeyZTIQBTBWQASVMN-QEWMUQJDSA-N
XLogP6.00
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.33
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol with MolForge

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Related Compounds

(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 166959675
(1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 145202568
(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 144746786
N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide
CID 166933332
[(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-10-yl] formate
CID 166933320
(2S,4S,15E,17E,20R)-10-chloro-20-hydroxy-11-methoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
CID 145202565
(3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 142312053
(16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 138599254
(3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 139458179
(1S,3S,5S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 146228598
[(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
CID 134423987
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 123991447

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol?
The IUPAC name of acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol (CID 145360485) is acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol.
What is the SMILES notation for acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol?
The canonical SMILES for acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol is CC=O.CCCCOC1CC(C)C/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CCC(C)(C(NC)C(=O)O)C(O)C1.CO.
What is the InChIKey of acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol?
The InChIKey is ZTIQBTBWQASVMN-QEWMUQJDSA-N. The full InChI is InChI=1S/C33H51ClN2O6.C2H4O.CH4O/c1-8-9-16-42-25-18-23(3)13-11-10-12-22(2)17-24-19-26(30(34)27(20-24)41-7)36(6)29(38)14-15-33(4,28(37)21-25)31(35-5)32(39)40;1-2-3;1-2/h10-12,19-20,23,25,28,31,35,37H,8-9,13-18,21H2,1-7H3,(H,39,40);2H,1H3;2H,1H3/b11-10+,22-12+;;.
What are the key properties of acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol?
acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol has a molecular weight of 683.33 g/mol, XLogP of 6.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-[(13E,15E)-9-butoxy-21-chloro-7-hydroxy-20-methoxy-2,6,11,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),13,15,18(22),19-pentaen-6-yl]-2-(methylamino)acetic acid;methanol is sourced from PubChem (CID 145360485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).