4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid

C49H72N2O6S — CID 130344036

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 130344036) has the molecular formula C49H72N2O6S and a molecular weight of 817.19 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 130344036
• Molecular Formula: C49H72N2O6S
• Molecular Weight: 817.19 g/mol
• Exact Mass: 816.51
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7ccccn7)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C49H72N2O6S/c1-33(2)35-15-22-49(51-29-25-48(54)26-30-58(55,56)31-27-48)24-23-45(6)37(41(35)49)11-12-39-44(5)18-16-36(43(3,4)38(44)17-19-46(39,45)7)34-13-20-47(21-14-34,42(52)53)32-57-40-10-8-9-28-50-40/h8-10,13,16,28,35,37-39,41,51,54H,1,11-12,14-15,17-27,29-32H2,2-7H3,(H,52,53)/t35-,37+,38-,39+,41+,44-,45+,46+,47?,49-/m0/s1
• InChIKey: SAHGGJOPUIEOKG-VZIQLPJESA-N
• XLogP: 9.51
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.19
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid (CID 130344036) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7ccccn7)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is SAHGGJOPUIEOKG-VZIQLPJESA-N. The full InChI is InChI=1S/C49H72N2O6S/c1-33(2)35-15-22-49(51-29-25-48(54)26-30-58(55,56)31-27-48)24-23-45(6)37(41(35)49)11-12-39-44(5)18-16-36(43(3,4)38(44)17-19-46(39,45)7)34-13-20-47(21-14-34,42(52)53)32-57-40-10-8-9-28-50-40/h8-10,13,16,28,35,37-39,41,51,54H,1,11-12,14-15,17-27,29-32H2,2-7H3,(H,52,53)/t35-,37+,38-,39+,41+,44-,45+,46+,47?,49-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 817.19 g/mol, XLogP of 9.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-hydroxy-1,1-dioxothian-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]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 130344036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).