[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate

C29H44N2O8 — CID 24985161

IUPAC[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
SMILESCO[C@H]1C[C@H](C)[C@@H](O)c2cc(cc(O)c2C)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
InChIInChI=1S/C29H44N2O8/c1-15-9-8-10-23(37-6)27(39-29(30)36)18(4)11-16(2)26(34)24(38-7)12-17(3)25(33)21-13-20(31-28(15)35)14-22(32)19(21)5/h9,11,13-14,16-17,23-27,32-34H,8,10,12H2,1-7H3,(H2,30,36)(H,31,35)/b15-9+,18-11+/t16-,17-,23-,24-,25+,26+,27-/m0/s1
InChIKeyPHUJACLAWXGWFA-XWHVACSZSA-N
MW548.68 g/mol
LogP3.88
Rot. Bonds3

About [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate

[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (PubChem CID 24985161) has the molecular formula C29H44N2O8 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

Molecular Properties

Compound Name[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
PubChem CID24985161
Molecular FormulaC29H44N2O8
Molecular Weight548.68 g/mol
Exact Mass548.31
IUPAC Name[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
SMILESCO[C@H]1C[C@H](C)[C@@H](O)c2cc(cc(O)c2C)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
InChIInChI=1S/C29H44N2O8/c1-15-9-8-10-23(37-6)27(39-29(30)36)18(4)11-16(2)26(34)24(38-7)12-17(3)25(33)21-13-20(31-28(15)35)14-22(32)19(21)5/h9,11,13-14,16-17,23-27,32-34H,8,10,12H2,1-7H3,(H2,30,36)(H,31,35)/b15-9+,18-11+/t16-,17-,23-,24-,25+,26+,27-/m0/s1
InChIKeyPHUJACLAWXGWFA-XWHVACSZSA-N
XLogP3.88
TPSA160.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?
The IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (CID 24985161) is [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.
What is the SMILES notation for [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?
The canonical SMILES for [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is CO[C@H]1C[C@H](C)[C@@H](O)c2cc(cc(O)c2C)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O.
What is the InChIKey of [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?
The InChIKey is PHUJACLAWXGWFA-XWHVACSZSA-N. The full InChI is InChI=1S/C29H44N2O8/c1-15-9-8-10-23(37-6)27(39-29(30)36)18(4)11-16(2)26(34)24(38-7)12-17(3)25(33)21-13-20(31-28(15)35)14-22(32)19(21)5/h9,11,13-14,16-17,23-27,32-34H,8,10,12H2,1-7H3,(H2,30,36)(H,31,35)/b15-9+,18-11+/t16-,17-,23-,24-,25+,26+,27-/m0/s1.
What are the key properties of [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?
[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate has a molecular weight of 548.68 g/mol, XLogP of 3.88, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is sourced from PubChem (CID 24985161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).