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

C38H60FNO2 — CID 144944642

IUPAC3-[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
SMILESCC1(C)C(C2=CCC(CF)CC2)=CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(NCCC3(O)COC3)CC[C@]21C
InChIInChI=1S/C38H60FNO2/c1-33(2)28(27-10-8-26(23-39)9-11-27)14-17-34(3)31(33)15-18-36(5)32(34)13-12-29-30-7-6-16-38(30,20-19-35(29,36)4)40-22-21-37(41)24-42-25-37/h10,14,26,29-32,40-41H,6-9,11-13,15-25H2,1-5H3/t26?,29?,30-,31?,32?,34?,35-,36?,38?/m1/s1
InChIKeyWURSOYXSEZJNNV-OTBIRRSISA-N
MW581.90 g/mol
LogP8.57
Rot. Bonds6

About 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

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 (PubChem CID 144944642) has the molecular formula C38H60FNO2 and a molecular weight of 581.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID144944642
Molecular FormulaC38H60FNO2
Molecular Weight581.90 g/mol
Exact Mass581.46
IUPAC Name3-[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
SMILESCC1(C)C(C2=CCC(CF)CC2)=CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(NCCC3(O)COC3)CC[C@]21C
InChIInChI=1S/C38H60FNO2/c1-33(2)28(27-10-8-26(23-39)9-11-27)14-17-34(3)31(33)15-18-36(5)32(34)13-12-29-30-7-6-16-38(30,20-19-35(29,36)4)40-22-21-37(41)24-42-25-37/h10,14,26,29-32,40-41H,6-9,11-13,15-25H2,1-5H3/t26?,29?,30-,31?,32?,34?,35-,36?,38?/m1/s1
InChIKeyWURSOYXSEZJNNV-OTBIRRSISA-N
XLogP8.57
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.90
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
(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
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-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)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
CID 155028731
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
(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyloxetan-3-yl)ethylamino]-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-carboxylic acid
CID 118445737
(7aR,11bS,13bR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-N-(2-thiomorpholin-4-ylethyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine;dodecane;formic acid;2-methylprop-1-ene
CID 153354626
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
4-[(5aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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]benzoic acid
CID 130344508
4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-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;fluoromethane;prop-1-ene
CID 144944596
(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(1,1,4-trihydroxythian-4-yl)ethylamino]-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-carboxylic acid
CID 118435836
methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 144681908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(C2=CCC(CF)CC2)=CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(NCCC3(O)COC3)CC[C@]21C.
What is the InChIKey of 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?
The InChIKey is WURSOYXSEZJNNV-OTBIRRSISA-N. The full InChI is InChI=1S/C38H60FNO2/c1-33(2)28(27-10-8-26(23-39)9-11-27)14-17-34(3)31(33)15-18-36(5)32(34)13-12-29-30-7-6-16-38(30,20-19-35(29,36)4)40-22-21-37(41)24-42-25-37/h10,14,26,29-32,40-41H,6-9,11-13,15-25H2,1-5H3/t26?,29?,30-,31?,32?,34?,35-,36?,38?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 581.90 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144944642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).