benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

C50H71FN2O5S — CID 137436745

About benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 137436745) has the molecular formula C50H71FN2O5S and a molecular weight of 831.19 g/mol. Its IUPAC name is benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
• PubChem CID: 137436745
• Molecular Formula: C50H71FN2O5S
• Molecular Weight: 831.19 g/mol
• Exact Mass: 830.51
• IUPAC Name: benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
• SMILES: CC(C)C1=C2C(CC1=O)[C@@H](NCCN1CCS(=O)(=O)CC1)C[C@]1(C)[C@@H]2CCC2[C@@]3(C)CC=C(C4=CC[C@@](CF)(C(=O)OCc5ccccc5)CC4)C(C)(C)C3CC[C@]21C
• InChI: InChI=1S/C50H71FN2O5S/c1-33(2)43-40(54)29-36-39(52-23-24-53-25-27-59(56,57)28-26-53)30-49(7)38(44(36)43)13-14-42-47(5)19-17-37(46(3,4)41(47)18-20-48(42,49)6)35-15-21-50(32-51,22-16-35)45(55)58-31-34-11-9-8-10-12-34/h8-12,15,17,33,36,38-39,41-42,52H,13-14,16,18-32H2,1-7H3/t36?,38-,39+,41?,42?,47+,48-,49-,50-/m1/s1
• InChIKey: QCKXHLOWCUUWOM-IZOZIOSVSA-N
• XLogP: 9.24
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.19
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The IUPAC name of benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (CID 137436745) is benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The canonical SMILES for benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is CC(C)C1=C2C(CC1=O)[C@@H](NCCN1CCS(=O)(=O)CC1)C[C@]1(C)[C@@H]2CCC2[C@@]3(C)CC=C(C4=CC[C@@](CF)(C(=O)OCc5ccccc5)CC4)C(C)(C)C3CC[C@]21C.

What is the InChIKey of benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The InChIKey is QCKXHLOWCUUWOM-IZOZIOSVSA-N. The full InChI is InChI=1S/C50H71FN2O5S/c1-33(2)43-40(54)29-36-39(52-23-24-53-25-27-59(56,57)28-26-53)30-49(7)38(44(36)43)13-14-42-47(5)19-17-37(46(3,4)41(47)18-20-48(42,49)6)35-15-21-50(32-51,22-16-35)45(55)58-31-34-11-9-8-10-12-34/h8-12,15,17,33,36,38-39,41-42,52H,13-14,16,18-32H2,1-7H3/t36?,38-,39+,41?,42?,47+,48-,49-,50-/m1/s1.

What are the key properties of benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 831.19 g/mol, XLogP of 9.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R)-4-[(4S,5aR,5bR,11aS,13aS)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 137436745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).