methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate

C45H71ClN2O4S — CID 130413826

About methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate

methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate (PubChem CID 130413826) has the molecular formula C45H71ClN2O4S and a molecular weight of 771.59 g/mol. Its IUPAC name is methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate
• PubChem CID: 130413826
• Molecular Formula: C45H71ClN2O4S
• Molecular Weight: 771.59 g/mol
• Exact Mass: 770.48
• IUPAC Name: methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)C1CC[C@]2(NCCN3CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(Cl)(C(=O)OC)CC6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C45H71ClN2O4S/c1-30(2)33-14-23-45(47-26-29-48-27-17-32(18-28-48)53(9,50)51)25-24-42(6)35(38(33)45)10-11-37-41(5)19-15-34(40(3,4)36(41)16-20-43(37,42)7)31-12-21-44(46,22-13-31)39(49)52-8/h12,15,32-33,35-38,47H,1,10-11,13-14,16-29H2,2-9H3/t33?,35-,36?,37-,38?,41+,42-,43-,44?,45+/m1/s1
• InChIKey: CNSUIJGKRMSUDP-ULRDMAPESA-N
• XLogP: 9.29
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.59
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate?

The IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate (CID 130413826) is methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate.

What is the SMILES notation for methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate?

The canonical SMILES for methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate is C=C(C)C1CC[C@]2(NCCN3CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(Cl)(C(=O)OC)CC6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate?

The InChIKey is CNSUIJGKRMSUDP-ULRDMAPESA-N. The full InChI is InChI=1S/C45H71ClN2O4S/c1-30(2)33-14-23-45(47-26-29-48-27-17-32(18-28-48)53(9,50)51)25-24-42(6)35(38(33)45)10-11-37-41(5)19-15-34(40(3,4)36(41)16-20-43(37,42)7)31-12-21-44(46,22-13-31)39(49)52-8/h12,15,32-33,35-38,47H,1,10-11,13-14,16-29H2,2-9H3/t33?,35-,36?,37-,38?,41+,42-,43-,44?,45+/m1/s1.

What are the key properties of methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate?

methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate has a molecular weight of 771.59 g/mol, XLogP of 9.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]-1-chlorocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 130413826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).