2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

C39H64O4 — CID 54169442

About 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid (PubChem CID 54169442) has the molecular formula C39H64O4 and a molecular weight of 596.94 g/mol. Its IUPAC name is 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid.

Molecular Properties

• Compound Name: 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
• PubChem CID: 54169442
• Molecular Formula: C39H64O4
• Molecular Weight: 596.94 g/mol
• Exact Mass: 596.48
• IUPAC Name: 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
• SMILES: CC1CCC2(C)C(C1)CC(C)C1C2CC(C)C2(C)C(C(C)CCC(=O)O)CCC12.O=C(O)CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C27H46O2.C12H18O2/c1-16-11-12-26(5)20(13-16)14-18(3)25-22-9-8-21(17(2)7-10-24(28)29)27(22,6)19(4)15-23(25)26;13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h16-23,25H,7-15H2,1-6H3,(H,28,29);8-10H,1-7H2,(H,13,14)
• InChIKey: OTYYPJAACBEWSY-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid?

The IUPAC name of 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid (CID 54169442) is 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid.

What is the SMILES notation for 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid?

The canonical SMILES for 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid is CC1CCC2(C)C(C1)CC(C)C1C2CC(C)C2(C)C(C(C)CCC(=O)O)CCC12.O=C(O)CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid?

The InChIKey is OTYYPJAACBEWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2.C12H18O2/c1-16-11-12-26(5)20(13-16)14-18(3)25-22-9-8-21(17(2)7-10-24(28)29)27(22,6)19(4)15-23(25)26;13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h16-23,25H,7-15H2,1-6H3,(H,28,29);8-10H,1-7H2,(H,13,14).

What are the key properties of 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid?

2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid has a molecular weight of 596.94 g/mol, XLogP of 9.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid is sourced from PubChem (CID 54169442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).