benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen

C52H83FN2O4S — CID 144944658

About benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen

benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen (PubChem CID 144944658) has the molecular formula C52H83FN2O4S and a molecular weight of 851.31 g/mol. Its IUPAC name is benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen.

Molecular Properties

• Compound Name: benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen
• PubChem CID: 144944658
• Molecular Formula: C52H83FN2O4S
• Molecular Weight: 851.31 g/mol
• Exact Mass: 850.61
• IUPAC Name: benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(S(C)(O)O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@H](C(=O)OCc7ccccc7)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CF.[H][H]
• InChI: InChI=1S/C51H78N2O4S.CH3F.H2/c1-35(2)40-20-27-51(52-30-33-53-31-23-39(24-32-53)58(8,55)56)29-28-49(6)42(45(40)51)18-19-44-48(5)25-21-41(47(3,4)43(48)22-26-50(44,49)7)37-14-16-38(17-15-37)46(54)57-34-36-12-10-9-11-13-36;1-2;/h9-14,21,38-40,42-45,52,55-56H,1,15-20,22-34H2,2-8H3;1H3;1H/t38-,40-,42+,43-,44+,45+,48-,49+,50+,51-;;/m0../s1
• InChIKey: ABBNILVNJXKRPC-JTOCOHJNSA-N
• XLogP: 12.67
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.31
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen?

The IUPAC name of benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen (CID 144944658) is benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen.

What is the SMILES notation for benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen?

The canonical SMILES for benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen is C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(S(C)(O)O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@H](C(=O)OCc7ccccc7)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CF.[H][H].

What is the InChIKey of benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen?

The InChIKey is ABBNILVNJXKRPC-JTOCOHJNSA-N. The full InChI is InChI=1S/C51H78N2O4S.CH3F.H2/c1-35(2)40-20-27-51(52-30-33-53-31-23-39(24-32-53)58(8,55)56)29-28-49(6)42(45(40)51)18-19-44-48(5)25-21-41(47(3,4)43(48)22-26-50(44,49)7)37-14-16-38(17-15-37)46(54)57-34-36-12-10-9-11-13-36;1-2;/h9-14,21,38-40,42-45,52,55-56H,1,15-20,22-34H2,2-8H3;1H3;1H/t38-,40-,42+,43-,44+,45+,48-,49+,50+,51-;;/m0../s1.

What are the key properties of benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen?

benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen has a molecular weight of 851.31 g/mol, XLogP of 12.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-1-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]cyclohex-3-ene-1-carboxylate;fluoromethane;molecular hydrogen is sourced from PubChem (CID 144944658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).