2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine

C34H53F3N2 — CID 144944747

IUPAC2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine
SMILESCC1CC=C(C2=CCC3(C)C(CCC4(C)C5CCC6(NC(CN)C(F)(F)F)CCCC6C5CCC34)C2C)CC1
InChIInChI=1S/C34H53F3N2/c1-21-7-9-23(10-8-21)24-13-17-31(3)26(22(24)2)14-18-32(4)27-15-19-33(39-30(20-38)34(35,36)37)16-5-6-28(33)25(27)11-12-29(31)32/h9,13,21-22,25-30,39H,5-8,10-12,14-20,38H2,1-4H3
InChIKeyMZPUDWVHEBMWRI-UHFFFAOYSA-N
MW546.81 g/mol
LogP8.58
Rot. Bonds4

About 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine

2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine (PubChem CID 144944747) has the molecular formula C34H53F3N2 and a molecular weight of 546.81 g/mol. Its IUPAC name is 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine
PubChem CID144944747
Molecular FormulaC34H53F3N2
Molecular Weight546.81 g/mol
Exact Mass546.42
IUPAC Name2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine
SMILESCC1CC=C(C2=CCC3(C)C(CCC4(C)C5CCC6(NC(CN)C(F)(F)F)CCCC6C5CCC34)C2C)CC1
InChIInChI=1S/C34H53F3N2/c1-21-7-9-23(10-8-21)24-13-17-31(3)26(22(24)2)14-18-32(4)27-15-19-33(39-30(20-38)34(35,36)37)16-5-6-28(33)25(27)11-12-29(31)32/h9,13,21-22,25-30,39H,5-8,10-12,14-20,38H2,1-4H3
InChIKeyMZPUDWVHEBMWRI-UHFFFAOYSA-N
XLogP8.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine with MolForge

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Related Compounds

5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene
CID 144944898
4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 155393467
4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 155393482
4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 144944850
5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol
CID 155028791
N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane
CID 145257929
benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 155028694
N-[2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-(fluoromethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine
CID 144944729
4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 144681927
ethyl 4-[5b,8,11a-trimethyl-3a-[2-(methylamino)ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 145237840
ethyl (1R)-4-[(3aS,5bS,11aR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 130344550
(1R)-4-[(3aS,5bS,11aR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carbaldehyde
CID 130343951

Frequently Asked Questions

What is the IUPAC name of 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine?
The IUPAC name of 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine (CID 144944747) is 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine.
What is the SMILES notation for 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine?
The canonical SMILES for 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine is CC1CC=C(C2=CCC3(C)C(CCC4(C)C5CCC6(NC(CN)C(F)(F)F)CCCC6C5CCC34)C2C)CC1.
What is the InChIKey of 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine?
The InChIKey is MZPUDWVHEBMWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53F3N2/c1-21-7-9-23(10-8-21)24-13-17-31(3)26(22(24)2)14-18-32(4)27-15-19-33(39-30(20-38)34(35,36)37)16-5-6-28(33)25(27)11-12-29(31)32/h9,13,21-22,25-30,39H,5-8,10-12,14-20,38H2,1-4H3.
What are the key properties of 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine?
2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine has a molecular weight of 546.81 g/mol, XLogP of 8.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine is sourced from PubChem (CID 144944747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).