(5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene

C38H64FN — CID 144944911

IUPAC(5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene
SMILESC=CC.CC.CC1(C)C(C2=CCC(CF)CC2)=CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(N)CC[C@]21C
InChIInChI=1S/C33H52FN.C3H6.C2H6/c1-29(2)24(23-10-8-22(21-34)9-11-23)14-17-30(3)27(29)15-18-32(5)28(30)13-12-25-26-7-6-16-33(26,35)20-19-31(25,32)4;1-3-2;1-2/h10,14,22,25-28H,6-9,11-13,15-21,35H2,1-5H3;3H,1H2,2H3;1-2H3/t22?,25?,26?,27?,28?,30?,31-,32?,33?;;/m1../s1
InChIKeyIWEGRLZQOCEUQD-JGBRICJFSA-N
MW553.94 g/mol
LogP11.00
Rot. Bonds2

About (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene

(5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene (PubChem CID 144944911) has the molecular formula C38H64FN and a molecular weight of 553.94 g/mol. Its IUPAC name is (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene.

Molecular Properties

Compound Name(5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene
PubChem CID144944911
Molecular FormulaC38H64FN
Molecular Weight553.94 g/mol
Exact Mass553.50
IUPAC Name(5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene
SMILESC=CC.CC.CC1(C)C(C2=CCC(CF)CC2)=CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(N)CC[C@]21C
InChIInChI=1S/C33H52FN.C3H6.C2H6/c1-29(2)24(23-10-8-22(21-34)9-11-23)14-17-30(3)27(29)15-18-32(5)28(30)13-12-25-26-7-6-16-33(26,35)20-19-31(25,32)4;1-3-2;1-2/h10,14,22,25-28H,6-9,11-13,15-21,35H2,1-5H3;3H,1H2,2H3;1-2H3/t22?,25?,26?,27?,28?,30?,31-,32?,33?;;/m1../s1
InChIKeyIWEGRLZQOCEUQD-JGBRICJFSA-N
XLogP11.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.94
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene with MolForge

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Related Compounds

3-[2-[[(5aR,13bR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]oxetan-3-ol
CID 144944642
4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene
CID 144944767
1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol
CID 166794569
4-(3a-amino-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;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene
CID 144944698
(5aR,7aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine
CID 144944908
4-[2-[[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-yl]amino]ethyl]thiomorpholine-3-carboxylic acid;formic acid;prop-1-ene
CID 144944845
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
methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-2-en-1-yl]acetate
CID 86692377
benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 144944757
benzyl (1S)-4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 163730116
benzyl (1S)-4-[(1R,5aR,7aR,11aS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 163730117
4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 123215402

Frequently Asked Questions

What is the IUPAC name of (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene?
The IUPAC name of (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene (CID 144944911) is (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene.
What is the SMILES notation for (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene?
The canonical SMILES for (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene is C=CC.CC.CC1(C)C(C2=CCC(CF)CC2)=CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(N)CC[C@]21C.
What is the InChIKey of (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene?
The InChIKey is IWEGRLZQOCEUQD-JGBRICJFSA-N. The full InChI is InChI=1S/C33H52FN.C3H6.C2H6/c1-29(2)24(23-10-8-22(21-34)9-11-23)14-17-30(3)27(29)15-18-32(5)28(30)13-12-25-26-7-6-16-33(26,35)20-19-31(25,32)4;1-3-2;1-2/h10,14,22,25-28H,6-9,11-13,15-21,35H2,1-5H3;3H,1H2,2H3;1-2H3/t22?,25?,26?,27?,28?,30?,31-,32?,33?;;/m1../s1.
What are the key properties of (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene?
(5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene has a molecular weight of 553.94 g/mol, XLogP of 11.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene is sourced from PubChem (CID 144944911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).