(1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one

C40H44N4O6 — CID 163193191

IUPAC(1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
SMILESCC=C1CN2C(=O)[C@]3(c4ccc(OC)cc4/N=N/c4cc(OC)ccc4[C@@]45C[C@H]6[C@H]7CO[C@@H]4C[C@H]7/C(=C/C)CN6C5=O)C[C@H]2[C@H]2CO[C@@H]3C[C@@H]12
InChIInChI=1S/C40H44N4O6/c1-5-21-17-43-33-15-39(37(43)45,35-13-25(21)27(33)19-49-35)29-9-7-23(47-3)11-31(29)41-42-32-12-24(48-4)8-10-30(32)40-16-34-28-20-50-36(40)14-26(28)22(6-2)18-44(34)38(40)46/h5-12,25-28,33-36H,13-20H2,1-4H3/b21-5+,22-6?,42-41+/t25-,26-,27-,28-,33-,34-,35+,36+,39-,40-/m0/s1
InChIKeyKBADRMCVUDWFPW-GCSMOEQTSA-N
MW676.81 g/mol
LogP5.79
Rot. Bonds6

About (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one

(1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one (PubChem CID 163193191) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one.

Molecular Properties

Compound Name(1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
PubChem CID163193191
Molecular FormulaC40H44N4O6
Molecular Weight676.81 g/mol
Exact Mass676.33
IUPAC Name(1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
SMILESCC=C1CN2C(=O)[C@]3(c4ccc(OC)cc4/N=N/c4cc(OC)ccc4[C@@]45C[C@H]6[C@H]7CO[C@@H]4C[C@H]7/C(=C/C)CN6C5=O)C[C@H]2[C@H]2CO[C@@H]3C[C@@H]12
InChIInChI=1S/C40H44N4O6/c1-5-21-17-43-33-15-39(37(43)45,35-13-25(21)27(33)19-49-35)29-9-7-23(47-3)11-31(29)41-42-32-12-24(48-4)8-10-30(32)40-16-34-28-20-50-36(40)14-26(28)22(6-2)18-44(34)38(40)46/h5-12,25-28,33-36H,13-20H2,1-4H3/b21-5+,22-6?,42-41+/t25-,26-,27-,28-,33-,34-,35+,36+,39-,40-/m0/s1
InChIKeyKBADRMCVUDWFPW-GCSMOEQTSA-N
XLogP5.79
TPSA102.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one with MolForge

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Related Compounds

4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 78385261
(4Z)-4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 5319437
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
CID 44583832
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde
CID 122183789
(2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one
CID 101158543
(1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one
CID 163188162
(2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
CID 154790570
6-acetyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 74930285
5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene
CID 72811236
methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 74030970
2-(aminomethyl)-6'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84726602
(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol
CID 162999296

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one?
The IUPAC name of (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one (CID 163193191) is (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one.
What is the SMILES notation for (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one?
The canonical SMILES for (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one is CC=C1CN2C(=O)[C@]3(c4ccc(OC)cc4/N=N/c4cc(OC)ccc4[C@@]45C[C@H]6[C@H]7CO[C@@H]4C[C@H]7/C(=C/C)CN6C5=O)C[C@H]2[C@H]2CO[C@@H]3C[C@@H]12.
What is the InChIKey of (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one?
The InChIKey is KBADRMCVUDWFPW-GCSMOEQTSA-N. The full InChI is InChI=1S/C40H44N4O6/c1-5-21-17-43-33-15-39(37(43)45,35-13-25(21)27(33)19-49-35)29-9-7-23(47-3)11-31(29)41-42-32-12-24(48-4)8-10-30(32)40-16-34-28-20-50-36(40)14-26(28)22(6-2)18-44(34)38(40)46/h5-12,25-28,33-36H,13-20H2,1-4H3/b21-5+,22-6?,42-41+/t25-,26-,27-,28-,33-,34-,35+,36+,39-,40-/m0/s1.
What are the key properties of (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one?
(1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one has a molecular weight of 676.81 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one is sourced from PubChem (CID 163193191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).