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

C41H55NO5 — CID 143857908

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

1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 143857908) has the molecular formula C41H55NO5 and a molecular weight of 641.89 g/mol. Its IUPAC name is 1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
• PubChem CID: 143857908
• Molecular Formula: C41H55NO5
• Molecular Weight: 641.89 g/mol
• Exact Mass: 641.41
• IUPAC Name: 1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
• SMILES: CC(=O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C21H34O.C20H21NO4/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3;1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h15-19H,4-13H2,1-3H3;3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: LQLRMKIOINLHPF-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.89
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid (CID 143857908) is 1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid.

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

The canonical SMILES for 1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid is CC(=O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

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

The InChIKey is LQLRMKIOINLHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O.C20H21NO4/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3;1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h15-19H,4-13H2,1-3H3;3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23).

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

1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 641.89 g/mol, XLogP of 9.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 143857908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).