(1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene

C38H46N4 — CID 46830249

IUPAC(1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene
SMILESC=C1[C@H]2C[C@@H]3N(CC[C@@]34c3cccc5c3N(C[C@H]3[C@H]6CC7N(CC[C@@]78c7ccccc7N[C@@]538)C[C@H]6CC)[C@@H]14)C[C@H]2CC
InChIInChI=1S/C38H46N4/c1-4-23-19-40-15-13-36-28-10-8-11-29-34(28)42(35(36)22(3)25(23)17-32(36)40)21-30-26-18-33-37(14-16-41(33)20-24(26)5-2)27-9-6-7-12-31(27)39-38(29,30)37/h6-12,23-26,30,32-33,35,39H,3-5,13-21H2,1-2H3/t23-,24-,25-,26+,30+,32+,33?,35+,36-,37-,38+/m1/s1
InChIKeyYPLCRWUNFYEGFM-PHMYEEFUSA-N
MW558.81 g/mol
LogP6.13
Rot. Bonds2

About (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene

(1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene (PubChem CID 46830249) has the molecular formula C38H46N4 and a molecular weight of 558.81 g/mol. Its IUPAC name is (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene.

Molecular Properties

Compound Name(1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene
PubChem CID46830249
Molecular FormulaC38H46N4
Molecular Weight558.81 g/mol
Exact Mass558.37
IUPAC Name(1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene
SMILESC=C1[C@H]2C[C@@H]3N(CC[C@@]34c3cccc5c3N(C[C@H]3[C@H]6CC7N(CC[C@@]78c7ccccc7N[C@@]538)C[C@H]6CC)[C@@H]14)C[C@H]2CC
InChIInChI=1S/C38H46N4/c1-4-23-19-40-15-13-36-28-10-8-11-29-34(28)42(35(36)22(3)25(23)17-32(36)40)21-30-26-18-33-37(14-16-41(33)20-24(26)5-2)27-9-6-7-12-31(27)39-38(29,30)37/h6-12,23-26,30,32-33,35,39H,3-5,13-21H2,1-2H3/t23-,24-,25-,26+,30+,32+,33?,35+,36-,37-,38+/m1/s1
InChIKeyYPLCRWUNFYEGFM-PHMYEEFUSA-N
XLogP6.13
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene with MolForge

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Related Compounds

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CID 22213551
[(1R,9S,10R,11R,12R,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 162843040
(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 11870894
12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 75220816
1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 6572761
2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol
CID 101457588
methyl 2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-hydroxypropanoate
CID 118894193
(Z)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid
CID 134715415
[(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol
CID 44559876
methyl (1S,9S,10S,11S,12S,17S)-12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carboxylate
CID 134860730
2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol
CID 162401005

Frequently Asked Questions

What is the IUPAC name of (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene?
The IUPAC name of (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene (CID 46830249) is (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene.
What is the SMILES notation for (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene?
The canonical SMILES for (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene is C=C1[C@H]2C[C@@H]3N(CC[C@@]34c3cccc5c3N(C[C@H]3[C@H]6CC7N(CC[C@@]78c7ccccc7N[C@@]538)C[C@H]6CC)[C@@H]14)C[C@H]2CC.
What is the InChIKey of (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene?
The InChIKey is YPLCRWUNFYEGFM-PHMYEEFUSA-N. The full InChI is InChI=1S/C38H46N4/c1-4-23-19-40-15-13-36-28-10-8-11-29-34(28)42(35(36)22(3)25(23)17-32(36)40)21-30-26-18-33-37(14-16-41(33)20-24(26)5-2)27-9-6-7-12-31(27)39-38(29,30)37/h6-12,23-26,30,32-33,35,39H,3-5,13-21H2,1-2H3/t23-,24-,25-,26+,30+,32+,33?,35+,36-,37-,38+/m1/s1.
What are the key properties of (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene?
(1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene has a molecular weight of 558.81 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene is sourced from PubChem (CID 46830249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).