[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C30H42N2O9 — CID 16734197

IUPAC[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIInChI=1S/C30H42N2O9/c1-8-40-28-20-12-16(2)13-24(39-7)25(34)18(4)14-19(5)27(41-30(31)37)23(38-6)11-9-10-17(3)29(36)32-21(26(20)35)15-22(28)33/h9-11,14-16,18,23-25,27,34H,8,12-13H2,1-7H3,(H2,31,37)(H,32,36)/b11-9-,17-10+,19-14+/t16-,18+,23+,24+,25-,27+/m1/s1
InChIKeyULWQMCPTOZABCL-PAHZSGLVSA-N
MW574.67 g/mol
LogP2.80
Rot. Bonds5

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 16734197) has the molecular formula C30H42N2O9 and a molecular weight of 574.67 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

Compound Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
PubChem CID16734197
Molecular FormulaC30H42N2O9
Molecular Weight574.67 g/mol
Exact Mass574.29
IUPAC Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIInChI=1S/C30H42N2O9/c1-8-40-28-20-12-16(2)13-24(39-7)25(34)18(4)14-19(5)27(41-30(31)37)23(38-6)11-9-10-17(3)29(36)32-21(26(20)35)15-22(28)33/h9-11,14-16,18,23-25,27,34H,8,12-13H2,1-7H3,(H2,31,37)(H,32,36)/b11-9-,17-10+,19-14+/t16-,18+,23+,24+,25-,27+/m1/s1
InChIKeyULWQMCPTOZABCL-PAHZSGLVSA-N
XLogP2.80
TPSA163.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 16734197) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.
What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.
What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The InChIKey is ULWQMCPTOZABCL-PAHZSGLVSA-N. The full InChI is InChI=1S/C30H42N2O9/c1-8-40-28-20-12-16(2)13-24(39-7)25(34)18(4)14-19(5)27(41-30(31)37)23(38-6)11-9-10-17(3)29(36)32-21(26(20)35)15-22(28)33/h9-11,14-16,18,23-25,27,34H,8,12-13H2,1-7H3,(H2,31,37)(H,32,36)/b11-9-,17-10+,19-14+/t16-,18+,23+,24+,25-,27+/m1/s1.
What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 574.67 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-ethoxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 16734197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).