(5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C30H50O4 — CID 144917755

About (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 144917755) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 144917755
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: COC(CO)C1CCC2(C(=O)O)CC[C@]3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C30H50O4/c1-26(2)12-7-13-27(3)22(26)11-14-29(5)23(27)9-8-20-24-19(21(18-31)34-6)10-15-30(24,25(32)33)17-16-28(20,29)4/h19-24,31H,7-18H2,1-6H3,(H,32,33)/t19?,20?,21?,22?,23?,24?,27?,28-,29?,30?/m1/s1
• InChIKey: VFYHBQOAYQPBNZ-XIDSCRBQSA-N
• XLogP: 6.55
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 144917755) is (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is COC(CO)C1CCC2(C(=O)O)CC[C@]3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC43C)C12.

What is the InChIKey of (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is VFYHBQOAYQPBNZ-XIDSCRBQSA-N. The full InChI is InChI=1S/C30H50O4/c1-26(2)12-7-13-27(3)22(26)11-14-29(5)23(27)9-8-20-24-19(21(18-31)34-6)10-15-30(24,25(32)33)17-16-28(20,29)4/h19-24,31H,7-18H2,1-6H3,(H,32,33)/t19?,20?,21?,22?,23?,24?,27?,28-,29?,30?/m1/s1.

What are the key properties of (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 474.73 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 144917755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).