(5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene

C34H50F2N2O2 — CID 143987157

IUPAC(5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene
SMILESC=CC.CC1CCC2(C(=O)NCC(F)F)CC[C@]3(C)C(CCC4C3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@@]34C)C12
InChIInChI=1S/C31H44F2N2O2.C3H6/c1-18-9-12-31(26(37)35-17-23(32)33)14-13-29(5)20(24(18)31)7-8-22-28(4)15-19(16-34)25(36)27(2,3)21(28)10-11-30(22,29)6;1-3-2/h15,18,20-24H,7-14,17H2,1-6H3,(H,35,37);3H,1H2,2H3/t18?,20?,21?,22?,24?,28-,29+,30?,31?;/m0./s1
InChIKeyKEBSDOKZYDEWES-DCXKFEBTSA-N
MW556.78 g/mol
LogP7.90
Rot. Bonds3

About (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene

(5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene (PubChem CID 143987157) has the molecular formula C34H50F2N2O2 and a molecular weight of 556.78 g/mol. Its IUPAC name is (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene.

Molecular Properties

Compound Name(5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene
PubChem CID143987157
Molecular FormulaC34H50F2N2O2
Molecular Weight556.78 g/mol
Exact Mass556.38
IUPAC Name(5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene
SMILESC=CC.CC1CCC2(C(=O)NCC(F)F)CC[C@]3(C)C(CCC4C3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@@]34C)C12
InChIInChI=1S/C31H44F2N2O2.C3H6/c1-18-9-12-31(26(37)35-17-23(32)33)14-13-29(5)20(24(18)31)7-8-22-28(4)15-19(16-34)25(36)27(2,3)21(28)10-11-30(22,29)6;1-3-2/h15,18,20-24H,7-14,17H2,1-6H3,(H,35,37);3H,1H2,2H3/t18?,20?,21?,22?,24?,28-,29+,30?,31?;/m0./s1
InChIKeyKEBSDOKZYDEWES-DCXKFEBTSA-N
XLogP7.90
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 89064812
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarbonitrile
CID 67288224
(2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide
CID 70961111
methyl (1R,2S,5S,15R,16R,21R)-18-cyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate
CID 46184213
(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 89429211
(4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(2-chloro-1-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 170092390
methyl 2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetate
CID 67434280
2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetic acid
CID 67433721
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbonyl azide
CID 173482866
(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
(4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 70964050
methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 87527450

Frequently Asked Questions

What is the IUPAC name of (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene?
The IUPAC name of (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene (CID 143987157) is (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene.
What is the SMILES notation for (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene?
The canonical SMILES for (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene is C=CC.CC1CCC2(C(=O)NCC(F)F)CC[C@]3(C)C(CCC4C3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@@]34C)C12.
What is the InChIKey of (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene?
The InChIKey is KEBSDOKZYDEWES-DCXKFEBTSA-N. The full InChI is InChI=1S/C31H44F2N2O2.C3H6/c1-18-9-12-31(26(37)35-17-23(32)33)14-13-29(5)20(24(18)31)7-8-22-28(4)15-19(16-34)25(36)27(2,3)21(28)10-11-30(22,29)6;1-3-2/h15,18,20-24H,7-14,17H2,1-6H3,(H,35,37);3H,1H2,2H3/t18?,20?,21?,22?,24?,28-,29+,30?,31?;/m0./s1.
What are the key properties of (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene?
(5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene has a molecular weight of 556.78 g/mol, XLogP of 7.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene is sourced from PubChem (CID 143987157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).