[(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate

C30H43NO10 — CID 71018349

IUPAC[(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate
SMILESCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(C)=O)[C@@H](OC)C(O)C/C=C(\C)C(=O)NC(=CC1=O)C2=O
InChIInChI=1S/C30H43NO10/c1-15-11-20-26(36)21(14-23(34)28(20)39-7)31-30(37)16(2)9-10-22(33)29(40-8)27(41-19(5)32)18(4)13-17(3)25(35)24(12-15)38-6/h9,13-15,17,22,24-25,27,29,33,35H,10-12H2,1-8H3,(H,31,37)/b16-9+,18-13+/t15-,17+,22?,24+,25-,27+,29+/m1/s1
InChIKeyMUGUWILBBINNPM-MDQJVRFWSA-N
MW577.67 g/mol
LogP2.07
Rot. Bonds4

About [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate

[(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate (PubChem CID 71018349) has the molecular formula C30H43NO10 and a molecular weight of 577.67 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate.

Molecular Properties

Compound Name[(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate
PubChem CID71018349
Molecular FormulaC30H43NO10
Molecular Weight577.67 g/mol
Exact Mass577.29
IUPAC Name[(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate
SMILESCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(C)=O)[C@@H](OC)C(O)C/C=C(\C)C(=O)NC(=CC1=O)C2=O
InChIInChI=1S/C30H43NO10/c1-15-11-20-26(36)21(14-23(34)28(20)39-7)31-30(37)16(2)9-10-22(33)29(40-8)27(41-19(5)32)18(4)13-17(3)25(35)24(12-15)38-6/h9,13-15,17,22,24-25,27,29,33,35H,10-12H2,1-8H3,(H,31,37)/b16-9+,18-13+/t15-,17+,22?,24+,25-,27+,29+/m1/s1
InChIKeyMUGUWILBBINNPM-MDQJVRFWSA-N
XLogP2.07
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 52.07
H-Bond Donors ≤ 53
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,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione
CID 11519223
[(4E,8R,10Z,12R,13S,14R,16R)-13-hydroxy-8,14,19-trimethoxy-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 133109195
[(8R,9S,12R,13R,14S,16S)-13-hydroxy-8,14,19-trimethoxy-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 129449979
[(4E,6Z,8R,9R,10Z,12R,13S,14R,16R)-13-hydroxy-8,14,19-trimethoxy-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 99721666
[(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-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 644250
[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
CID 58270561
2-[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]acetamide
CID 162913581
[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
CID 159883643
[(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
[(4E,6Z,9R,10E,12R,13S,14R,16R)-19-amino-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 172913518
[(4E,6Z)-19-amino-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 54607189
[(4E,6Z,8S,9S,10E,12S,13S,14R,16R)-19-amino-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 24996192

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate?
The IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate (CID 71018349) is [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate.
What is the SMILES notation for [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate?
The canonical SMILES for [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate is COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(C)=O)[C@@H](OC)C(O)C/C=C(\C)C(=O)NC(=CC1=O)C2=O.
What is the InChIKey of [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate?
The InChIKey is MUGUWILBBINNPM-MDQJVRFWSA-N. The full InChI is InChI=1S/C30H43NO10/c1-15-11-20-26(36)21(14-23(34)28(20)39-7)31-30(37)16(2)9-10-22(33)29(40-8)27(41-19(5)32)18(4)13-17(3)25(35)24(12-15)38-6/h9,13-15,17,22,24-25,27,29,33,35H,10-12H2,1-8H3,(H,31,37)/b16-9+,18-13+/t15-,17+,22?,24+,25-,27+,29+/m1/s1.
What are the key properties of [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate?
[(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate has a molecular weight of 577.67 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8S,9S,10E,12S,13R,14S,16R)-7,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] acetate is sourced from PubChem (CID 71018349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).