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

C41H62N2O5S — CID 123389380

IUPACmethyl 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
SMILESCOC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(CO)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1
InChIInChI=1S/C41H62N2O5S/c1-37(2)31(28-7-9-29(10-8-28)36(45)48-6)14-16-38(3)33(37)15-17-40(5)34(38)12-11-32-35-30(27-44)13-18-41(35,20-19-39(32,40)4)42-21-22-43-23-25-49(46,47)26-24-43/h7-10,14,30,32-35,42,44H,11-13,15-27H2,1-6H3
InChIKeyYMSOIBOTOBKLBF-UHFFFAOYSA-N
MW695.02 g/mol
LogP6.61
Rot. Bonds7

About 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

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 (PubChem CID 123389380) has the molecular formula C41H62N2O5S and a molecular weight of 695.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123389380
Molecular FormulaC41H62N2O5S
Molecular Weight695.02 g/mol
Exact Mass694.44
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(CO)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1
InChIInChI=1S/C41H62N2O5S/c1-37(2)31(28-7-9-29(10-8-28)36(45)48-6)14-16-38(3)33(37)15-17-40(5)34(38)12-11-32-35-30(27-44)13-18-41(35,20-19-39(32,40)4)42-21-22-43-23-25-49(46,47)26-24-43/h7-10,14,30,32-35,42,44H,11-13,15-27H2,1-6H3
InChIKeyYMSOIBOTOBKLBF-UHFFFAOYSA-N
XLogP6.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.02
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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]benzoic acid
CID 90315193
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-[(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
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]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 123694911
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-[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
methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[(1R)-1-(dimethylamino)ethyl]-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 131741070
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-[1-(1-aminoethyl)-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-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate
CID 123948673
methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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;2,2,2-trifluoroacetic acid
CID 131741069

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(CO)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is YMSOIBOTOBKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2O5S/c1-37(2)31(28-7-9-29(10-8-28)36(45)48-6)14-16-38(3)33(37)15-17-40(5)34(38)12-11-32-35-30(27-44)13-18-41(35,20-19-39(32,40)4)42-21-22-43-23-25-49(46,47)26-24-43/h7-10,14,30,32-35,42,44H,11-13,15-27H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 695.02 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123389380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).