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

C33H44F2N2O4 — CID 72694556

IUPACN-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide
SMILESCC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)[C@H]6O[C@@]6(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C33H44F2N2O4/c1-26(2)11-13-32(37-25(40)31(8,34)35)14-12-29(6)22(18(32)16-26)19(38)15-21-28(29,5)10-9-20-27(3,4)23(39)33(17-36)24(41-33)30(20,21)7/h15,18,20,22,24H,9-14,16H2,1-8H3,(H,37,40)/t18?,20-,22?,24+,28+,29+,30-,32-,33-/m0/s1
InChIKeyVNOGOBIIVWKISU-FULSUUNTSA-N
MW570.72 g/mol
LogP5.94
Rot. Bonds2

About N-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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 72694556) has the molecular formula C33H44F2N2O4 and a molecular weight of 570.72 g/mol. Its IUPAC name is N-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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 CID72694556
Molecular FormulaC33H44F2N2O4
Molecular Weight570.72 g/mol
Exact Mass570.33
IUPAC NameN-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide
SMILESCC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)[C@H]6O[C@@]6(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C33H44F2N2O4/c1-26(2)11-13-32(37-25(40)31(8,34)35)14-12-29(6)22(18(32)16-26)19(38)15-21-28(29,5)10-9-20-27(3,4)23(39)33(17-36)24(41-33)30(20,21)7/h15,18,20,22,24H,9-14,16H2,1-8H3,(H,37,40)/t18?,20-,22?,24+,28+,29+,30-,32-,33-/m0/s1
InChIKeyVNOGOBIIVWKISU-FULSUUNTSA-N
XLogP5.94
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.94
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,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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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Related Compounds

2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide
CID 123804654
(1S,2R,5S,11S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxamide
CID 90068415
N-[(4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide
CID 126733259
N-[(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluorobutanamide
CID 134527075
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 123382653
methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate
CID 118100052
3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide
CID 126514018
N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide
CID 156517280
N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]cyclopropanecarboxamide
CID 156517277
propan-2-yl N-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)carbamate
CID 77162487
N-[(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-ynamide
CID 88577610
1-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)-3-ethylurea
CID 77232605

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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 72694556) is N-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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 CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)[C@H]6O[C@@]6(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1.
What is the InChIKey of N-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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 VNOGOBIIVWKISU-FULSUUNTSA-N. The full InChI is InChI=1S/C33H44F2N2O4/c1-26(2)11-13-32(37-25(40)31(8,34)35)14-12-29(6)22(18(32)16-26)19(38)15-21-28(29,5)10-9-20-27(3,4)23(39)33(17-36)24(41-33)30(20,21)7/h15,18,20,22,24H,9-14,16H2,1-8H3,(H,37,40)/t18?,20-,22?,24+,28+,29+,30-,32-,33-/m0/s1.
What are the key properties of N-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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 570.72 g/mol, XLogP of 5.94, 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,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-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 72694556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).