(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

C33H43F3N2O4 — CID 90068415

IUPAC(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
SMILESCC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@@H](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/C33H43F3N2O4/c1-26(2)10-12-31(25(41)38-17-33(34,35)36)13-11-29(6)22(18(31)15-26)19(39)14-21-28(29,5)9-8-20-27(3,4)23(40)32(16-37)24(42-32)30(20,21)7/h14,18,20,22,24H,8-13,15,17H2,1-7H3,(H,38,41)/t18?,20-,22+,24+,28+,29+,30-,31-,32-/m0/s1
InChIKeyAXSJSPMXGUMKEM-LEDKDEPBSA-N
MW588.71 g/mol
LogP6.10
Rot. Bonds2

About (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

(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 (PubChem CID 90068415) has the molecular formula C33H43F3N2O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90068415
Molecular FormulaC33H43F3N2O4
Molecular Weight588.71 g/mol
Exact Mass588.32
IUPAC Name(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
SMILESCC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@@H](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/C33H43F3N2O4/c1-26(2)10-12-31(25(41)38-17-33(34,35)36)13-11-29(6)22(18(31)15-26)19(39)14-21-28(29,5)9-8-20-27(3,4)23(40)32(16-37)24(42-32)30(20,21)7/h14,18,20,22,24H,8-13,15,17H2,1-7H3,(H,38,41)/t18?,20-,22+,24+,28+,29+,30-,31-,32-/m0/s1
InChIKeyAXSJSPMXGUMKEM-LEDKDEPBSA-N
XLogP6.10
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.10
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,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 with MolForge

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Related Compounds

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
(4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-11-cyano-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 138654054
(4aS,6aR,6bS,8aS,9S,12aR,14aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 144797077
[(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-2-cyano-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(2,2,2-trifluoroethylcarbamoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicen-4-yl]methyl acetate
CID 138654055
(4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-10-hydroxyimino-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxamide
CID 170137752
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
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
(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 142370103
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
(1S)-1-[3-[(1aR,3aR,6S,7E,7aS,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 118102601
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
CID 66775344
(4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
CID 89139638

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@@H](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 (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?
The InChIKey is AXSJSPMXGUMKEM-LEDKDEPBSA-N. The full InChI is InChI=1S/C33H43F3N2O4/c1-26(2)10-12-31(25(41)38-17-33(34,35)36)13-11-29(6)22(18(31)15-26)19(39)14-21-28(29,5)9-8-20-27(3,4)23(40)32(16-37)24(42-32)30(20,21)7/h14,18,20,22,24H,8-13,15,17H2,1-7H3,(H,38,41)/t18?,20-,22+,24+,28+,29+,30-,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.71 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90068415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).