4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

C46H69NO6S — CID 158241248

IUPAC4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CCCN2CCC(S(C)(=O)=O)CC2)CC1=O
InChIInChI=1S/C46H69NO6S/c1-29(2)39-35(48)28-46(38(49)10-9-25-47-26-19-32(20-27-47)54(8,52)53)24-23-44(6)34(40(39)46)15-16-37-43(5)21-17-33(30-11-13-31(14-12-30)41(50)51)42(3,4)36(43)18-22-45(37,44)7/h11,17,29,31-32,34,36-37H,9-10,12-16,18-28H2,1-8H3,(H,50,51)/t31?,34-,36+,37-,43+,44-,45-,46+/m1/s1
InChIKeyKEBURVITZSAQBE-PEWVACAESA-N
MW764.13 g/mol
LogP9.17
Rot. Bonds9

About 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 158241248) has the molecular formula C46H69NO6S and a molecular weight of 764.13 g/mol. Its IUPAC name is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID158241248
Molecular FormulaC46H69NO6S
Molecular Weight764.13 g/mol
Exact Mass763.48
IUPAC Name4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CCCN2CCC(S(C)(=O)=O)CC2)CC1=O
InChIInChI=1S/C46H69NO6S/c1-29(2)39-35(48)28-46(38(49)10-9-25-47-26-19-32(20-27-47)54(8,52)53)24-23-44(6)34(40(39)46)15-16-37-43(5)21-17-33(30-11-13-31(14-12-30)41(50)51)42(3,4)36(43)18-22-45(37,44)7/h11,17,29,31-32,34,36-37H,9-10,12-16,18-28H2,1-8H3,(H,50,51)/t31?,34-,36+,37-,43+,44-,45-,46+/m1/s1
InChIKeyKEBURVITZSAQBE-PEWVACAESA-N
XLogP9.17
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.13
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide
CID 162122224
4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-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]cyclohex-3-ene-1-carboxylic acid
CID 78146883
(1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 126737442
4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 145237847
(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylic acid;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[(1R)-1-(4-chlorophenyl)ethyl]-[2-(dimethylamino)ethyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[(1R)-1-(4-chlorophenyl)ethyl]-[2-(dimethylamino)ethyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate;N-[(1R)-1-(4-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 158936724
(1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
CID 121346566
tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 126546293
methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
CID 126738110
5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 145280098
4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 135274845
2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-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]cyclohex-3-en-1-yl]ethoxymethanol
CID 123761026
methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-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-chlorocyclohex-3-ene-1-carboxylate
CID 130413826

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (CID 158241248) is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CCCN2CCC(S(C)(=O)=O)CC2)CC1=O.
What is the InChIKey of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KEBURVITZSAQBE-PEWVACAESA-N. The full InChI is InChI=1S/C46H69NO6S/c1-29(2)39-35(48)28-46(38(49)10-9-25-47-26-19-32(20-27-47)54(8,52)53)24-23-44(6)34(40(39)46)15-16-37-43(5)21-17-33(30-11-13-31(14-12-30)41(50)51)42(3,4)36(43)18-22-45(37,44)7/h11,17,29,31-32,34,36-37H,9-10,12-16,18-28H2,1-8H3,(H,50,51)/t31?,34-,36+,37-,43+,44-,45-,46+/m1/s1.
What are the key properties of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 764.13 g/mol, XLogP of 9.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[4-(4-methylsulfonylpiperidin-1-yl)butanoyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 158241248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).