tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate

C49H72N2O6S — CID 121345339

About tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate

tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate (PubChem CID 121345339) has the molecular formula C49H72N2O6S and a molecular weight of 817.19 g/mol. Its IUPAC name is tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate
• PubChem CID: 121345339
• Molecular Formula: C49H72N2O6S
• Molecular Weight: 817.19 g/mol
• Exact Mass: 816.51
• IUPAC Name: tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)C(=O)NCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C49H72N2O6S/c1-32(2)35-18-23-49(41(52)42(53)50-26-11-27-51-28-30-58(55,56)31-29-51)25-24-47(9)37(40(35)49)16-17-39-46(8)21-19-36(45(6,7)38(46)20-22-48(39,47)10)33-12-14-34(15-13-33)43(54)57-44(3,4)5/h12-15,19,35,37-40H,1,11,16-18,20-31H2,2-10H3,(H,50,53)/t35-,37+,38-,39+,40+,46-,47+,48+,49-/m0/s1
• InChIKey: ANYYMTPBLGQPHD-IHDLPVAWSA-N
• XLogP: 9.10
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.19
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate?

The IUPAC name of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate (CID 121345339) is tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate.

What is the SMILES notation for tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate?

The canonical SMILES for tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate is C=C(C)[C@@H]1CC[C@]2(C(=O)C(=O)NCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate?

The InChIKey is ANYYMTPBLGQPHD-IHDLPVAWSA-N. The full InChI is InChI=1S/C49H72N2O6S/c1-32(2)35-18-23-49(41(52)42(53)50-26-11-27-51-28-30-58(55,56)31-29-51)25-24-47(9)37(40(35)49)16-17-39-46(8)21-19-36(45(6,7)38(46)20-22-48(39,47)10)33-12-14-34(15-13-33)43(54)57-44(3,4)5/h12-15,19,35,37-40H,1,11,16-18,20-31H2,2-10H3,(H,50,53)/t35-,37+,38-,39+,40+,46-,47+,48+,49-/m0/s1.

What are the key properties of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate?

tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate has a molecular weight of 817.19 g/mol, XLogP of 9.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-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]benzoate is sourced from PubChem (CID 121345339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).