2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile

C38H36N2O2 — CID 137324506

IUPAC2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
SMILESCOc1c2c(c(OC)c3cc4ccccc4cc13)[C@@H]1CC2C2C1[C@@]1(C)[C@@H]3CC(C4C3[C@@H]3CC[C@H]4C3=C(C#N)C#N)[C@@]21C
InChIInChI=1S/C38H36N2O2/c1-37-26-14-27(30-21-10-9-20(29(26)30)28(21)19(15-39)16-40)38(37,2)34-25-13-24(33(34)37)31-32(25)36(42-4)23-12-18-8-6-5-7-17(18)11-22(23)35(31)41-3/h5-8,11-12,20-21,24-27,29-30,33-34H,9-10,13-14H2,1-4H3/t20-,21+,24+,25?,26-,27?,29?,30?,33?,34?,37-,38+/m1/s1
InChIKeyGTXHVTDLAMZQRW-SMXFAFPWSA-N
MW552.72 g/mol
LogP8.12
Rot. Bonds2

About 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile

2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile (PubChem CID 137324506) has the molecular formula C38H36N2O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
PubChem CID137324506
Molecular FormulaC38H36N2O2
Molecular Weight552.72 g/mol
Exact Mass552.28
IUPAC Name2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
SMILESCOc1c2c(c(OC)c3cc4ccccc4cc13)[C@@H]1CC2C2C1[C@@]1(C)[C@@H]3CC(C4C3[C@@H]3CC[C@H]4C3=C(C#N)C#N)[C@@]21C
InChIInChI=1S/C38H36N2O2/c1-37-26-14-27(30-21-10-9-20(29(26)30)28(21)19(15-39)16-40)38(37,2)34-25-13-24(33(34)37)31-32(25)36(42-4)23-12-18-8-6-5-7-17(18)11-22(23)35(31)41-3/h5-8,11-12,20-21,24-27,29-30,33-34H,9-10,13-14H2,1-4H3/t20-,21+,24+,25?,26-,27?,29?,30?,33?,34?,37-,38+/m1/s1
InChIKeyGTXHVTDLAMZQRW-SMXFAFPWSA-N
XLogP8.12
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?
The IUPAC name of 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile (CID 137324506) is 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile.
What is the SMILES notation for 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?
The canonical SMILES for 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile is COc1c2c(c(OC)c3cc4ccccc4cc13)[C@@H]1CC2C2C1[C@@]1(C)[C@@H]3CC(C4C3[C@@H]3CC[C@H]4C3=C(C#N)C#N)[C@@]21C.
What is the InChIKey of 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?
The InChIKey is GTXHVTDLAMZQRW-SMXFAFPWSA-N. The full InChI is InChI=1S/C38H36N2O2/c1-37-26-14-27(30-21-10-9-20(29(26)30)28(21)19(15-39)16-40)38(37,2)34-25-13-24(33(34)37)31-32(25)36(42-4)23-12-18-8-6-5-7-17(18)11-22(23)35(31)41-3/h5-8,11-12,20-21,24-27,29-30,33-34H,9-10,13-14H2,1-4H3/t20-,21+,24+,25?,26-,27?,29?,30?,33?,34?,37-,38+/m1/s1.
What are the key properties of 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?
2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile has a molecular weight of 552.72 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile is sourced from PubChem (CID 137324506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).