4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,4-dihydroxycyclohexyl)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

C50H74N2O5 — CID 130343975

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,4-dihydroxycyclohexyl)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-(1,4-dihydroxycyclohexyl)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 130343975) has the molecular formula C50H74N2O5 and a molecular weight of 783.15 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,4-dihydroxycyclohexyl)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-(1,4-dihydroxycyclohexyl)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: 130343975
• Molecular Formula: C50H74N2O5
• Molecular Weight: 783.15 g/mol
• Exact Mass: 782.56
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,4-dihydroxycyclohexyl)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)CCC(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/C50H74N2O5/c1-33(2)36-17-26-50(52-31-29-49(56)24-15-35(53)16-25-49)28-27-46(6)38(42(36)50)11-12-40-45(5)20-18-37(44(3,4)39(45)19-21-47(40,46)7)34-13-22-48(23-14-34,43(54)55)32-57-41-10-8-9-30-51-41/h8-10,13,18,30,35-36,38-40,42,52-53,56H,1,11-12,14-17,19-29,31-32H2,2-7H3,(H,54,55)/t35?,36-,38+,39-,40+,42+,45-,46+,47+,48?,49?,50-/m0/s1
• InChIKey: ZUKWVVGKQGVBMG-GTDUETSUSA-N
• XLogP: 10.23
• TPSA: 111.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.15
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
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 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,4-dihydroxycyclohexyl)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-(1,4-dihydroxycyclohexyl)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 130343975) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,4-dihydroxycyclohexyl)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-(1,4-dihydroxycyclohexyl)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-(1,4-dihydroxycyclohexyl)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)CCC(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-(1,4-dihydroxycyclohexyl)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 ZUKWVVGKQGVBMG-GTDUETSUSA-N. The full InChI is InChI=1S/C50H74N2O5/c1-33(2)36-17-26-50(52-31-29-49(56)24-15-35(53)16-25-49)28-27-46(6)38(42(36)50)11-12-40-45(5)20-18-37(44(3,4)39(45)19-21-47(40,46)7)34-13-22-48(23-14-34,43(54)55)32-57-41-10-8-9-30-51-41/h8-10,13,18,30,35-36,38-40,42,52-53,56H,1,11-12,14-17,19-29,31-32H2,2-7H3,(H,54,55)/t35?,36-,38+,39-,40+,42+,45-,46+,47+,48?,49?,50-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,4-dihydroxycyclohexyl)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-(1,4-dihydroxycyclohexyl)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 783.15 g/mol, XLogP of 10.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,4-dihydroxycyclohexyl)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 130343975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).