(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide

C34H47F3N2O4 — CID 118102604

IUPAC(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide
SMILESCC1(C)CCC2C(=O)C=C3[C@@]4(C)[C@H]5O[C@@]5(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC[C@@](C)(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C34H47F3N2O4/c1-27(2)11-9-20-21(40)17-23-31(7,12-10-22-28(3,4)24(41)33(18-38)25(43-33)32(22,23)8)30(20,6)16-15-29(5,14-13-27)26(42)39-19-34(35,36)37/h17,20,22,25H,9-16,19H2,1-8H3,(H,39,42)/t20?,22-,25+,29-,30+,31+,32-,33-/m0/s1
InChIKeyYXUBKHZZUJXGCX-VJKIIPRYSA-N
MW604.75 g/mol
LogP6.88
Rot. Bonds2

About (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide

(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide (PubChem CID 118102604) has the molecular formula C34H47F3N2O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide.

Molecular Properties

Compound Name(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide
PubChem CID118102604
Molecular FormulaC34H47F3N2O4
Molecular Weight604.75 g/mol
Exact Mass604.35
IUPAC Name(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide
SMILESCC1(C)CCC2C(=O)C=C3[C@@]4(C)[C@H]5O[C@@]5(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC[C@@](C)(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C34H47F3N2O4/c1-27(2)11-9-20-21(40)17-23-31(7,12-10-22-28(3,4)24(41)33(18-38)25(43-33)32(22,23)8)30(20,6)16-15-29(5,14-13-27)26(42)39-19-34(35,36)37/h17,20,22,25H,9-16,19H2,1-8H3,(H,39,42)/t20?,22-,25+,29-,30+,31+,32-,33-/m0/s1
InChIKeyYXUBKHZZUJXGCX-VJKIIPRYSA-N
XLogP6.88
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide?
The IUPAC name of (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide (CID 118102604) is (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide.
What is the SMILES notation for (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide?
The canonical SMILES for (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide is CC1(C)CCC2C(=O)C=C3[C@@]4(C)[C@H]5O[C@@]5(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC[C@@](C)(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide?
The InChIKey is YXUBKHZZUJXGCX-VJKIIPRYSA-N. The full InChI is InChI=1S/C34H47F3N2O4/c1-27(2)11-9-20-21(40)17-23-31(7,12-10-22-28(3,4)24(41)33(18-38)25(43-33)32(22,23)8)30(20,6)16-15-29(5,14-13-27)26(42)39-19-34(35,36)37/h17,20,22,25H,9-16,19H2,1-8H3,(H,39,42)/t20?,22-,25+,29-,30+,31+,32-,33-/m0/s1.
What are the key properties of (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide?
(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide has a molecular weight of 604.75 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,5,8,8,15,20,20-octamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxapentacyclo[12.9.0.02,11.015,21.016,18]tricos-13-ene-5-carboxamide is sourced from PubChem (CID 118102604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).