(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene

C56H62N4O6+2 — CID 11815494

IUPAC(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene
SMILESCOc1ccc(C[N+]23CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc(OC)c(OC)c%10)CC[C@]%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1OC
InChIInChI=1S/C56H62N4O6/c1-61-43-15-13-33(25-45(43)63-3)29-59-21-19-55-39-9-5-7-11-41(39)57-51(55)49-37(27-47(55)59)35(31-59)17-23-65-53(49)58-42-12-8-6-10-40(42)56-20-22-60(30-34-14-16-44(62-2)46(26-34)64-4)32-36-18-24-66-54(57)50(52(56)58)38(36)28-48(56)60/h5-18,25-26,37-38,47-54H,19-24,27-32H2,1-4H3/q+2/t37-,38-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,59?,60?/m0/s1
InChIKeyCECAKDDCVJSYQL-DIHOFLSKSA-N
MW887.13 g/mol
LogP7.73
Rot. Bonds8

About (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene

(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene (PubChem CID 11815494) has the molecular formula C56H62N4O6+2 and a molecular weight of 887.13 g/mol. Its IUPAC name is (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene.

Molecular Properties

Compound Name(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene
PubChem CID11815494
Molecular FormulaC56H62N4O6+2
Molecular Weight887.13 g/mol
Exact Mass886.47
IUPAC Name(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene
SMILESCOc1ccc(C[N+]23CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc(OC)c(OC)c%10)CC[C@]%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1OC
InChIInChI=1S/C56H62N4O6/c1-61-43-15-13-33(25-45(43)63-3)29-59-21-19-55-39-9-5-7-11-41(39)57-51(55)49-37(27-47(55)59)35(31-59)17-23-65-53(49)58-42-12-8-6-10-40(42)56-20-22-60(30-34-14-16-44(62-2)46(26-34)64-4)32-36-18-24-66-54(57)50(52(56)58)38(36)28-48(56)60/h5-18,25-26,37-38,47-54H,19-24,27-32H2,1-4H3/q+2/t37-,38-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,59?,60?/m0/s1
InChIKeyCECAKDDCVJSYQL-DIHOFLSKSA-N
XLogP7.73
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.13
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene with MolForge

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Related Compounds

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CID 10793014
(4aR,5aS,8aS,15bR)-10,11-dimethoxy-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
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CID 135056530
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(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
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10,11-dimethoxy-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
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CID 56845602
(4aS,5aS,8aS,13aR,15aR,15bS)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 98092585

Frequently Asked Questions

What is the IUPAC name of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene?
The IUPAC name of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene (CID 11815494) is (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene.
What is the SMILES notation for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene?
The canonical SMILES for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene is COc1ccc(C[N+]23CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc(OC)c(OC)c%10)CC[C@]%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1OC.
What is the InChIKey of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene?
The InChIKey is CECAKDDCVJSYQL-DIHOFLSKSA-N. The full InChI is InChI=1S/C56H62N4O6/c1-61-43-15-13-33(25-45(43)63-3)29-59-21-19-55-39-9-5-7-11-41(39)57-51(55)49-37(27-47(55)59)35(31-59)17-23-65-53(49)58-42-12-8-6-10-40(42)56-20-22-60(30-34-14-16-44(62-2)46(26-34)64-4)32-36-18-24-66-54(57)50(52(56)58)38(36)28-48(56)60/h5-18,25-26,37-38,47-54H,19-24,27-32H2,1-4H3/q+2/t37-,38-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,59?,60?/m0/s1.
What are the key properties of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene?
(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene has a molecular weight of 887.13 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis[(3,4-dimethoxyphenyl)methyl]-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene is sourced from PubChem (CID 11815494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).