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

C26H45NO3 — CID 172568184

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

2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane (PubChem CID 172568184) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane.

Molecular Properties

• Compound Name: 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane
• PubChem CID: 172568184
• Molecular Formula: C26H45NO3
• Molecular Weight: 419.65 g/mol
• Exact Mass: 419.34
• IUPAC Name: 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane
• SMILES: C.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)NCC(=O)O)CCC12
• InChI: InChI=1S/C25H41NO3.CH4/c1-24-14-4-3-6-17(24)9-11-19-20-12-10-18(25(20,2)15-13-21(19)24)7-5-8-22(27)26-16-23(28)29;/h17-21H,3-16H2,1-2H3,(H,26,27)(H,28,29);1H4
• InChIKey: XSLUPJDABXWVBX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane (CID 172568184) is 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane.

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

The canonical SMILES for 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane is C.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)NCC(=O)O)CCC12.

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

The InChIKey is XSLUPJDABXWVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3.CH4/c1-24-14-4-3-6-17(24)9-11-19-20-12-10-18(25(20,2)15-13-21(19)24)7-5-8-22(27)26-16-23(28)29;/h17-21H,3-16H2,1-2H3,(H,26,27)(H,28,29);1H4.

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

2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane has a molecular weight of 419.65 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane is sourced from PubChem (CID 172568184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).