(1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile

C34H45F3N2O2 — CID 89119563

IUPAC(1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
SMILESC=C1CC2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@@]34CCC(C)(C)CC3[C@@]12N(CC(F)(F)F)C4=O
InChIInChI=1S/C34H45F3N2O2/c1-20-15-23-29(6)16-21(18-38)25(40)28(4,5)22(29)9-10-30(23,7)31(8)12-14-32-13-11-27(2,3)17-24(32)34(20,31)39(26(32)41)19-33(35,36)37/h16,22-24H,1,9-15,17,19H2,2-8H3/t22?,23?,24?,29-,30+,31-,32-,34-/m0/s1
InChIKeyBEHFZWDTXNEEAU-ALHRROGCSA-N
MW570.74 g/mol
LogP7.80
Rot. Bonds1

About (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile

(1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile (PubChem CID 89119563) has the molecular formula C34H45F3N2O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile.

Molecular Properties

Compound Name(1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
PubChem CID89119563
Molecular FormulaC34H45F3N2O2
Molecular Weight570.74 g/mol
Exact Mass570.34
IUPAC Name(1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
SMILESC=C1CC2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@@]34CCC(C)(C)CC3[C@@]12N(CC(F)(F)F)C4=O
InChIInChI=1S/C34H45F3N2O2/c1-20-15-23-29(6)16-21(18-38)25(40)28(4,5)22(29)9-10-30(23,7)31(8)12-14-32-13-11-27(2,3)17-24(32)34(20,31)39(26(32)41)19-33(35,36)37/h16,22-24H,1,9-15,17,19H2,2-8H3/t22?,23?,24?,29-,30+,31-,32-,34-/m0/s1
InChIKeyBEHFZWDTXNEEAU-ALHRROGCSA-N
XLogP7.80
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?
The IUPAC name of (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile (CID 89119563) is (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile.
What is the SMILES notation for (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?
The canonical SMILES for (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile is C=C1CC2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@@]34CCC(C)(C)CC3[C@@]12N(CC(F)(F)F)C4=O.
What is the InChIKey of (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?
The InChIKey is BEHFZWDTXNEEAU-ALHRROGCSA-N. The full InChI is InChI=1S/C34H45F3N2O2/c1-20-15-23-29(6)16-21(18-38)25(40)28(4,5)22(29)9-10-30(23,7)31(8)12-14-32-13-11-27(2,3)17-24(32)34(20,31)39(26(32)41)19-33(35,36)37/h16,22-24H,1,9-15,17,19H2,2-8H3/t22?,23?,24?,29-,30+,31-,32-,34-/m0/s1.
What are the key properties of (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?
(1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile has a molecular weight of 570.74 g/mol, XLogP of 7.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile is sourced from PubChem (CID 89119563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).