2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid

C27H45NO5 — CID 90796978

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

2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid (PubChem CID 90796978) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is 2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
• PubChem CID: 90796978
• Molecular Formula: C27H45NO5
• Molecular Weight: 463.66 g/mol
• Exact Mass: 463.33
• IUPAC Name: 2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
• SMILES: CCC12CCC(O)CC1CC(O)C1C3CCC(C(C)CCC(=O)NCC(=O)O)C3(C)CCC12
• InChI: InChI=1S/C27H45NO5/c1-4-27-12-9-18(29)13-17(27)14-22(30)25-20-7-6-19(26(20,3)11-10-21(25)27)16(2)5-8-23(31)28-15-24(32)33/h16-22,25,29-30H,4-15H2,1-3H3,(H,28,31)(H,32,33)
• InChIKey: MFDGQSZSBQSPDB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid (CID 90796978) is 2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid.

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

The canonical SMILES for 2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid is CCC12CCC(O)CC1CC(O)C1C3CCC(C(C)CCC(=O)NCC(=O)O)C3(C)CCC12.

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

The InChIKey is MFDGQSZSBQSPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO5/c1-4-27-12-9-18(29)13-17(27)14-22(30)25-20-7-6-19(26(20,3)11-10-21(25)27)16(2)5-8-23(31)28-15-24(32)33/h16-22,25,29-30H,4-15H2,1-3H3,(H,28,31)(H,32,33).

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

2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid has a molecular weight of 463.66 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10-ethyl-3,7-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid is sourced from PubChem (CID 90796978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).