N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide

C32H42F2N2O4 — CID 72694457

IUPACN-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide
SMILESC[C@@H]1C(=O)[C@]2(C#N)O[C@@H]2[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(NC(=O)C(C)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H42F2N2O4/c1-17-18-8-9-27(4)21(29(18,6)24-32(16-35,40-24)23(17)38)14-20(37)22-19-15-26(2,3)10-12-31(19,13-11-28(22,27)5)36-25(39)30(7,33)34/h14,17-19,22,24H,8-13,15H2,1-7H3,(H,36,39)/t17-,18-,19?,22?,24+,27+,28+,29-,31-,32-/m0/s1
InChIKeyULLHJZFOMGGPQN-IVMQXLCMSA-N
MW556.69 g/mol
LogP5.55
Rot. Bonds2

About N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide

N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide (PubChem CID 72694457) has the molecular formula C32H42F2N2O4 and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide
PubChem CID72694457
Molecular FormulaC32H42F2N2O4
Molecular Weight556.69 g/mol
Exact Mass556.31
IUPAC NameN-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide
SMILESC[C@@H]1C(=O)[C@]2(C#N)O[C@@H]2[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(NC(=O)C(C)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H42F2N2O4/c1-17-18-8-9-27(4)21(29(18,6)24-32(16-35,40-24)23(17)38)14-20(37)22-19-15-26(2,3)10-12-31(19,13-11-28(22,27)5)36-25(39)30(7,33)34/h14,17-19,22,24H,8-13,15H2,1-7H3,(H,36,39)/t17-,18-,19?,22?,24+,27+,28+,29-,31-,32-/m0/s1
InChIKeyULLHJZFOMGGPQN-IVMQXLCMSA-N
XLogP5.55
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide (CID 72694457) is N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide is C[C@@H]1C(=O)[C@]2(C#N)O[C@@H]2[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(NC(=O)C(C)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide?
The InChIKey is ULLHJZFOMGGPQN-IVMQXLCMSA-N. The full InChI is InChI=1S/C32H42F2N2O4/c1-17-18-8-9-27(4)21(29(18,6)24-32(16-35,40-24)23(17)38)14-20(37)22-19-15-26(2,3)10-12-31(19,13-11-28(22,27)5)36-25(39)30(7,33)34/h14,17-19,22,24H,8-13,15H2,1-7H3,(H,36,39)/t17-,18-,19?,22?,24+,27+,28+,29-,31-,32-/m0/s1.
What are the key properties of N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide?
N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide has a molecular weight of 556.69 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,5S,15S,16R,18R,20S,21S)-18-cyano-1,2,8,8,15,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 72694457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).