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

C44H68N2O5S — CID 123464259

IUPACmethyl 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
SMILESCOC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(C(C)(C)OC)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1
InChIInChI=1S/C44H68N2O5S/c1-39(2)32(30-10-12-31(13-11-30)38(47)50-8)16-19-41(5)35(39)18-20-43(7)36(41)15-14-34-37-33(40(3,4)51-9)17-21-44(37,23-22-42(34,43)6)45-24-25-46-26-28-52(48,49)29-27-46/h10-13,16,33-37,45H,14-15,17-29H2,1-9H3
InChIKeyMCTPNWMLWOLFLF-UHFFFAOYSA-N
MW737.10 g/mol
LogP8.05
Rot. Bonds8

About 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

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 (PubChem CID 123464259) has the molecular formula C44H68N2O5S and a molecular weight of 737.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123464259
Molecular FormulaC44H68N2O5S
Molecular Weight737.10 g/mol
Exact Mass736.48
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(C(C)(C)OC)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1
InChIInChI=1S/C44H68N2O5S/c1-39(2)32(30-10-12-31(13-11-30)38(47)50-8)16-19-41(5)35(39)18-20-43(7)36(41)15-14-34-37-33(40(3,4)51-9)17-21-44(37,23-22-42(34,43)6)45-24-25-46-26-28-52(48,49)29-27-46/h10-13,16,33-37,45H,14-15,17-29H2,1-9H3
InChIKeyMCTPNWMLWOLFLF-UHFFFAOYSA-N
XLogP8.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.10
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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]-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]-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
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
4-[(1R,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid
CID 142298679
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(C(C)(C)OC)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-(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?
The InChIKey is MCTPNWMLWOLFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2O5S/c1-39(2)32(30-10-12-31(13-11-30)38(47)50-8)16-19-41(5)35(39)18-20-43(7)36(41)15-14-34-37-33(40(3,4)51-9)17-21-44(37,23-22-42(34,43)6)45-24-25-46-26-28-52(48,49)29-27-46/h10-13,16,33-37,45H,14-15,17-29H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 737.10 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 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-(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 is sourced from PubChem (CID 123464259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).