methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

C40H60N2O3S — CID 144681973

IUPACmethyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3[C@H]5CCCC5(NCCN5CCS(=O)CC5)CC[C@]34C)C2(C)C)cc1
InChIInChI=1S/C40H60N2O3S/c1-36(2)30(28-9-11-29(12-10-28)35(43)45-6)15-18-37(3)33(36)16-19-39(5)34(37)14-13-31-32-8-7-17-40(32,21-20-38(31,39)4)41-22-23-42-24-26-46(44)27-25-42/h9-12,15,31-34,41H,7-8,13-14,16-27H2,1-6H3/t31?,32-,33?,34?,37?,38-,39?,40?/m1/s1
InChIKeyFDBAVGZPUYOOGK-UUAYTOFRSA-N
MW649.00 g/mol
LogP7.73
Rot. Bonds6

About methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 144681973) has the molecular formula C40H60N2O3S and a molecular weight of 649.00 g/mol. Its IUPAC name is methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
PubChem CID144681973
Molecular FormulaC40H60N2O3S
Molecular Weight649.00 g/mol
Exact Mass648.43
IUPAC Namemethyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3[C@H]5CCCC5(NCCN5CCS(=O)CC5)CC[C@]34C)C2(C)C)cc1
InChIInChI=1S/C40H60N2O3S/c1-36(2)30(28-9-11-29(12-10-28)35(43)45-6)15-18-37(3)33(36)16-19-39(5)34(37)14-13-31-32-8-7-17-40(32,21-20-38(31,39)4)41-22-23-42-24-26-46(44)27-25-42/h9-12,15,31-34,41H,7-8,13-14,16-27H2,1-6H3/t31?,32-,33?,34?,37?,38-,39?,40?/m1/s1
InChIKeyFDBAVGZPUYOOGK-UUAYTOFRSA-N
XLogP7.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.00
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate with MolForge

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Related Compounds

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
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-[(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
methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-acetyl-3a-[2-(1,1-dihydroxy-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]benzoate
CID 90315289
methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate
CID 144682096
methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(hydroxymethyl)-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]benzoate
CID 123389380
methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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]benzoate
CID 144682010
methyl 4-[1-(dimethylamino)-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]benzoate
CID 123515891
methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-methoxypropan-2-yl)-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]benzoate
CID 123464259
methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(1,2-dihydroxypropan-2-yl)-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]benzoate
CID 90314447
(5aR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 131967954
methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 123233418

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?
The IUPAC name of methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 144681973) is methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.
What is the SMILES notation for methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?
The canonical SMILES for methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3[C@H]5CCCC5(NCCN5CCS(=O)CC5)CC[C@]34C)C2(C)C)cc1.
What is the InChIKey of methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?
The InChIKey is FDBAVGZPUYOOGK-UUAYTOFRSA-N. The full InChI is InChI=1S/C40H60N2O3S/c1-36(2)30(28-9-11-29(12-10-28)35(43)45-6)15-18-37(3)33(36)16-19-39(5)34(37)14-13-31-32-8-7-17-40(32,21-20-38(31,39)4)41-22-23-42-24-26-46(44)27-25-42/h9-12,15,31-34,41H,7-8,13-14,16-27H2,1-6H3/t31?,32-,33?,34?,37?,38-,39?,40?/m1/s1.
What are the key properties of methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?
methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 649.00 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 144681973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).