methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

C50H47N5O9 — CID 158375858

IUPACmethyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)Cc2ccc(COC(=O)Oc5ccc([N+](=O)[O-])cc5)cc2)C4=N3)C(CC)=C1C
InChIInChI=1S/C50H47N5O9/c1-8-34-25(3)37-21-39-27(5)36(19-16-32(56)20-29-10-12-30(13-11-29)24-63-50(59)64-33-17-14-31(15-18-33)55(60)61)46(53-39)44-45(49(58)62-7)48(57)43-28(6)40(54-47(43)44)23-42-35(9-2)26(4)38(52-42)22-41(34)51-37/h8,10-15,17-18,21-23,27,36,45,53,57H,1,9,16,19-20,24H2,2-7H3/b39-21-,41-22-,42-23-,46-44-/t27-,36-,45?/m0/s1
InChIKeyYKJJBVJNMMKZNC-DDNMONPJSA-N
MW861.95 g/mol
LogP9.46
Rot. Bonds12

About methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (PubChem CID 158375858) has the molecular formula C50H47N5O9 and a molecular weight of 861.95 g/mol. Its IUPAC name is methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
PubChem CID158375858
Molecular FormulaC50H47N5O9
Molecular Weight861.95 g/mol
Exact Mass861.34
IUPAC Namemethyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)Cc2ccc(COC(=O)Oc5ccc([N+](=O)[O-])cc5)cc2)C4=N3)C(CC)=C1C
InChIInChI=1S/C50H47N5O9/c1-8-34-25(3)37-21-39-27(5)36(19-16-32(56)20-29-10-12-30(13-11-29)24-63-50(59)64-33-17-14-31(15-18-33)55(60)61)46(53-39)44-45(49(58)62-7)48(57)43-28(6)40(54-47(43)44)23-42-35(9-2)26(4)38(52-42)22-41(34)51-37/h8,10-15,17-18,21-23,27,36,45,53,57H,1,9,16,19-20,24H2,2-7H3/b39-21-,41-22-,42-23-,46-44-/t27-,36-,45?/m0/s1
InChIKeyYKJJBVJNMMKZNC-DDNMONPJSA-N
XLogP9.46
TPSA191.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.95
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate with MolForge

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Related Compounds

3-[(22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;sulfane
CID 169426266
methyl (3R,21S,22S)-16-ethenyl-3,11-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
CID 137158150
methyl (21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
CID 136901817
(E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]prop-2-enoic acid
CID 136726634
methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate
CID 135424573
methyl 3-[(21S,22R)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 136824684
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 136723446
3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 136825648
3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-propyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 163159843
2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane
CID 160871139
methyl 3-[(21S,22S)-19-bromo-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 135723751
methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate
CID 136716654

Frequently Asked Questions

What is the IUPAC name of methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?
The IUPAC name of methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (CID 158375858) is methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.
What is the SMILES notation for methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?
The canonical SMILES for methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)Cc2ccc(COC(=O)Oc5ccc([N+](=O)[O-])cc5)cc2)C4=N3)C(CC)=C1C.
What is the InChIKey of methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?
The InChIKey is YKJJBVJNMMKZNC-DDNMONPJSA-N. The full InChI is InChI=1S/C50H47N5O9/c1-8-34-25(3)37-21-39-27(5)36(19-16-32(56)20-29-10-12-30(13-11-29)24-63-50(59)64-33-17-14-31(15-18-33)55(60)61)46(53-39)44-45(49(58)62-7)48(57)43-28(6)40(54-47(43)44)23-42-35(9-2)26(4)38(52-42)22-41(34)51-37/h8,10-15,17-18,21-23,27,36,45,53,57H,1,9,16,19-20,24H2,2-7H3/b39-21-,41-22-,42-23-,46-44-/t27-,36-,45?/m0/s1.
What are the key properties of methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?
methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate has a molecular weight of 861.95 g/mol, XLogP of 9.46, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is sourced from PubChem (CID 158375858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).