ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate

C33H56O4 — CID 145266278

About ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate

ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate (PubChem CID 145266278) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate
• PubChem CID: 145266278
• Molecular Formula: C33H56O4
• Molecular Weight: 516.81 g/mol
• Exact Mass: 516.42
• IUPAC Name: ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate
• SMILES: CC(C)(C)OC(=O)C(CCCC1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@]12C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H56O4/c1-30(2,3)36-28(34)25(29(35)37-31(4,5)6)14-11-13-23-16-18-26-24-17-15-22-12-9-10-20-32(22,7)27(24)19-21-33(23,26)8/h22-27H,9-21H2,1-8H3/t22?,23?,24?,26?,27?,32-,33+/m0/s1
• InChIKey: FIGATGIIPMUDBU-XGGZKZRPSA-N
• XLogP: 8.51
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.81
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The IUPAC name of ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate (CID 145266278) is ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate.

What is the SMILES notation for ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The canonical SMILES for ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate is CC(C)(C)OC(=O)C(CCCC1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@]12C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The InChIKey is FIGATGIIPMUDBU-XGGZKZRPSA-N. The full InChI is InChI=1S/C33H56O4/c1-30(2,3)36-28(34)25(29(35)37-31(4,5)6)14-11-13-23-16-18-26-24-17-15-22-12-9-10-20-32(22,7)27(24)19-21-33(23,26)8/h22-27H,9-21H2,1-8H3/t22?,23?,24?,26?,27?,32-,33+/m0/s1.

What are the key properties of ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate has a molecular weight of 516.81 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate is sourced from PubChem (CID 145266278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).