tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate

C25H40O3 — CID 142223324

About tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate

tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate (PubChem CID 142223324) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate.

Molecular Properties

• Compound Name: tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate
• PubChem CID: 142223324
• Molecular Formula: C25H40O3
• Molecular Weight: 388.59 g/mol
• Exact Mass: 388.30
• IUPAC Name: tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate
• SMILES: CC1CCC2C3CCC4=CC(OC(=O)OC(C)(C)C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C25H40O3/c1-16-7-10-20-19-9-8-17-15-18(27-22(26)28-23(2,3)4)11-13-25(17,6)21(19)12-14-24(16,20)5/h15-16,18-21H,7-14H2,1-6H3
• InChIKey: VRXVSVZXYIKAEF-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.59
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate?

The IUPAC name of tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate (CID 142223324) is tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate.

What is the SMILES notation for tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate?

The canonical SMILES for tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate is CC1CCC2C3CCC4=CC(OC(=O)OC(C)(C)C)CCC4(C)C3CCC12C.

What is the InChIKey of tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate?

The InChIKey is VRXVSVZXYIKAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-16-7-10-20-19-9-8-17-15-18(27-22(26)28-23(2,3)4)11-13-25(17,6)21(19)12-14-24(16,20)5/h15-16,18-21H,7-14H2,1-6H3.

What are the key properties of tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate?

tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate has a molecular weight of 388.59 g/mol, XLogP of 6.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate is sourced from PubChem (CID 142223324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).