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

C43H67N3O4S — CID 123233418

IUPACmethyl 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
SMILESCNC(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C43H67N3O4S/c1-29(44-7)32-15-20-43(45-23-24-46-25-27-51(48,49)28-26-46)22-21-41(5)34(37(32)43)13-14-36-40(4)18-16-33(30-9-11-31(12-10-30)38(47)50-8)39(2,3)35(40)17-19-42(36,41)6/h9-12,16,29,32,34-37,44-45H,13-15,17-28H2,1-8H3
InChIKeySUODJANZXJVWBM-UHFFFAOYSA-N
MW722.09 g/mol
LogP7.23
Rot. Bonds8

About 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

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 (PubChem CID 123233418) has the molecular formula C43H67N3O4S and a molecular weight of 722.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123233418
Molecular FormulaC43H67N3O4S
Molecular Weight722.09 g/mol
Exact Mass721.49
IUPAC Namemethyl 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
SMILESCNC(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C43H67N3O4S/c1-29(44-7)32-15-20-43(45-23-24-46-25-27-51(48,49)28-26-46)22-21-41(5)34(37(32)43)13-14-36-40(4)18-16-33(30-9-11-31(12-10-30)38(47)50-8)39(2,3)35(40)17-19-42(36,41)6/h9-12,16,29,32,34-37,44-45H,13-15,17-28H2,1-8H3
InChIKeySUODJANZXJVWBM-UHFFFAOYSA-N
XLogP7.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.09
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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]benzoic acid
CID 90313969
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-[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
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-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 71245428
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 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?
The InChIKey is SUODJANZXJVWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67N3O4S/c1-29(44-7)32-15-20-43(45-23-24-46-25-27-51(48,49)28-26-46)22-21-41(5)34(37(32)43)13-14-36-40(4)18-16-33(30-9-11-31(12-10-30)38(47)50-8)39(2,3)35(40)17-19-42(36,41)6/h9-12,16,29,32,34-37,44-45H,13-15,17-28H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 722.09 g/mol, XLogP of 7.23, 8 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]-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 is sourced from PubChem (CID 123233418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).