3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one

C47H75N3OS2 — CID 145081945

IUPAC3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one
SMILESCC1CC=C(C2=CCC3(C)C(CCC4(C)C5CCC6(N(CCN7CCSCC7)CCN7CCSCC7)CC(=O)C(C(C)C)=C6C5CCC43)C2(C)C)CC1
InChIInChI=1S/C47H75N3OS2/c1-33(2)42-39(51)32-47(50(22-20-48-24-28-52-29-25-48)23-21-49-26-30-53-31-27-49)19-15-38-36(43(42)47)12-13-41-45(38,6)18-16-40-44(4,5)37(14-17-46(40,41)7)35-10-8-34(3)9-11-35/h10,14,33-34,36,38,40-41H,8-9,11-13,15-32H2,1-7H3
InChIKeyCPOJXNAFAQQUPX-UHFFFAOYSA-N
MW762.27 g/mol
LogP10.01
Rot. Bonds9

About 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one

3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one (PubChem CID 145081945) has the molecular formula C47H75N3OS2 and a molecular weight of 762.27 g/mol. Its IUPAC name is 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one.

Molecular Properties

Compound Name3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one
PubChem CID145081945
Molecular FormulaC47H75N3OS2
Molecular Weight762.27 g/mol
Exact Mass761.54
IUPAC Name3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one
SMILESCC1CC=C(C2=CCC3(C)C(CCC4(C)C5CCC6(N(CCN7CCSCC7)CCN7CCSCC7)CC(=O)C(C(C)C)=C6C5CCC43)C2(C)C)CC1
InChIInChI=1S/C47H75N3OS2/c1-33(2)42-39(51)32-47(50(22-20-48-24-28-52-29-25-48)23-21-49-26-30-53-31-27-49)19-15-38-36(43(42)47)12-13-41-45(38,6)18-16-40-44(4,5)37(14-17-46(40,41)7)35-10-8-34(3)9-11-35/h10,14,33-34,36,38,40-41H,8-9,11-13,15-32H2,1-7H3
InChIKeyCPOJXNAFAQQUPX-UHFFFAOYSA-N
XLogP10.01
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.27
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one with MolForge

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Related Compounds

3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one
CID 145081980
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
3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid
CID 145081979
5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione
CID 130272315
(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-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 126737580
4-[3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 130272204
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
3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344547
3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344670
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one?
The IUPAC name of 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one (CID 145081945) is 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one.
What is the SMILES notation for 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one?
The canonical SMILES for 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one is CC1CC=C(C2=CCC3(C)C(CCC4(C)C5CCC6(N(CCN7CCSCC7)CCN7CCSCC7)CC(=O)C(C(C)C)=C6C5CCC43)C2(C)C)CC1.
What is the InChIKey of 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one?
The InChIKey is CPOJXNAFAQQUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H75N3OS2/c1-33(2)42-39(51)32-47(50(22-20-48-24-28-52-29-25-48)23-21-49-26-30-53-31-27-49)19-15-38-36(43(42)47)12-13-41-45(38,6)18-16-40-44(4,5)37(14-17-46(40,41)7)35-10-8-34(3)9-11-35/h10,14,33-34,36,38,40-41H,8-9,11-13,15-32H2,1-7H3.
What are the key properties of 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one?
3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one has a molecular weight of 762.27 g/mol, XLogP of 10.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one is sourced from PubChem (CID 145081945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).