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

C34H50N4O8 — CID 11854004

IUPAC[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN3CCCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C34H50N4O8/c1-20-16-24-29(36-12-15-38-13-7-8-14-38)26(39)19-25(31(24)41)37-33(42)21(2)10-9-11-27(44-5)32(46-34(35)43)23(4)18-22(3)30(40)28(17-20)45-6/h9-11,18-20,22,27-28,30,32,36,40H,7-8,12-17H2,1-6H3,(H2,35,43)(H,37,42)/b11-9-,21-10+,23-18+/t20-,22+,27+,28+,30-,32+/m1/s1
InChIKeyMNMYYWFEPBLDKF-JEVRCCDFSA-N
MW642.79 g/mol
LogP2.45
Rot. Bonds7

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 11854004) has the molecular formula C34H50N4O8 and a molecular weight of 642.79 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
PubChem CID11854004
Molecular FormulaC34H50N4O8
Molecular Weight642.79 g/mol
Exact Mass642.36
IUPAC Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN3CCCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C34H50N4O8/c1-20-16-24-29(36-12-15-38-13-7-8-14-38)26(39)19-25(31(24)41)37-33(42)21(2)10-9-11-27(44-5)32(46-34(35)43)23(4)18-22(3)30(40)28(17-20)45-6/h9-11,18-20,22,27-28,30,32,36,40H,7-8,12-17H2,1-6H3,(H2,35,43)(H,37,42)/b11-9-,21-10+,23-18+/t20-,22+,27+,28+,30-,32+/m1/s1
InChIKeyMNMYYWFEPBLDKF-JEVRCCDFSA-N
XLogP2.45
TPSA169.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.79
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 11854004) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN3CCCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.
What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The InChIKey is MNMYYWFEPBLDKF-JEVRCCDFSA-N. The full InChI is InChI=1S/C34H50N4O8/c1-20-16-24-29(36-12-15-38-13-7-8-14-38)26(39)19-25(31(24)41)37-33(42)21(2)10-9-11-27(44-5)32(46-34(35)43)23(4)18-22(3)30(40)28(17-20)45-6/h9-11,18-20,22,27-28,30,32,36,40H,7-8,12-17H2,1-6H3,(H2,35,43)(H,37,42)/b11-9-,21-10+,23-18+/t20-,22+,27+,28+,30-,32+/m1/s1.
What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 642.79 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 11854004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).