methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C28H42N2O9 — CID 24833819

IUPACmethanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
SMILESC/C1=C\C=C\C(C)C(OC(N)=O)/C(C)=C/C(C)C(O)C(O)CC(C)C(O)c2cc(O)cc(c2O)NC1=O.CO
InChIInChI=1S/C27H38N2O8.CH4O/c1-13-7-6-8-14(2)26(35)29-20-12-18(30)11-19(24(20)34)22(32)16(4)10-21(31)23(33)15(3)9-17(5)25(13)37-27(28)36;1-2/h6-9,11-13,15-16,21-23,25,30-34H,10H2,1-5H3,(H2,28,36)(H,29,35);2H,1H3/b7-6+,14-8+,17-9+;
InChIKeyMDHZYKQJAXANHK-IYNRIPKZSA-N
MW550.65 g/mol
LogP2.62
Rot. Bonds1

About methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 24833819) has the molecular formula C28H42N2O9 and a molecular weight of 550.65 g/mol. Its IUPAC name is methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

Compound Namemethanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
PubChem CID24833819
Molecular FormulaC28H42N2O9
Molecular Weight550.65 g/mol
Exact Mass550.29
IUPAC Namemethanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
SMILESC/C1=C\C=C\C(C)C(OC(N)=O)/C(C)=C/C(C)C(O)C(O)CC(C)C(O)c2cc(O)cc(c2O)NC1=O.CO
InChIInChI=1S/C27H38N2O8.CH4O/c1-13-7-6-8-14(2)26(35)29-20-12-18(30)11-19(24(20)34)22(32)16(4)10-21(31)23(33)15(3)9-17(5)25(13)37-27(28)36;1-2/h6-9,11-13,15-16,21-23,25,30-34H,10H2,1-5H3,(H2,28,36)(H,29,35);2H,1H3/b7-6+,14-8+,17-9+;
InChIKeyMDHZYKQJAXANHK-IYNRIPKZSA-N
XLogP2.62
TPSA202.80 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 52.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate with MolForge

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Related Compounds

[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 24833820
(14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate
CID 3070612
[(4E,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 95167850
[(4E,6Z,8R,9R,10Z,12R,13R,14R,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 95167852
[(4E,6Z,8S,10E,12S,13R,14S,16S,17R)-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 162989551
(13,19,20,22-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate
CID 162973554
[(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 20768767
[(4E,8S,9S,10E,12S,13R,14S,16R)-19-amino-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 91936180
[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 15978006
[(4E,6Z,10E,12S,14S,16R)-19-amino-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 89012129
[19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 91015485
[(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
CID 58220245

Frequently Asked Questions

What is the IUPAC name of methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?
The IUPAC name of methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 24833819) is methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.
What is the SMILES notation for methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?
The canonical SMILES for methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is C/C1=C\C=C\C(C)C(OC(N)=O)/C(C)=C/C(C)C(O)C(O)CC(C)C(O)c2cc(O)cc(c2O)NC1=O.CO.
What is the InChIKey of methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?
The InChIKey is MDHZYKQJAXANHK-IYNRIPKZSA-N. The full InChI is InChI=1S/C27H38N2O8.CH4O/c1-13-7-6-8-14(2)26(35)29-20-12-18(30)11-19(24(20)34)22(32)16(4)10-21(31)23(33)15(3)9-17(5)25(13)37-27(28)36;1-2/h6-9,11-13,15-16,21-23,25,30-34H,10H2,1-5H3,(H2,28,36)(H,29,35);2H,1H3/b7-6+,14-8+,17-9+;.
What are the key properties of methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?
methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 550.65 g/mol, XLogP of 2.62, 1 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 24833819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).