(tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C24H39NO2 — CID 15485983

About (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

(tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 15485983) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 15485983
• Molecular Formula: C24H39NO2
• Molecular Weight: 373.58 g/mol
• Exact Mass: 373.30
• IUPAC Name: (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CC(C)(C)NOC(=O)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H39NO2/c1-22(2,3)25-27-21(26)20-12-11-18-17-10-9-16-8-6-7-14-23(16,4)19(17)13-15-24(18,20)5/h12,16-19,25H,6-11,13-15H2,1-5H3/t16?,17-,18-,19-,23-,24-/m0/s1
• InChIKey: WTWXZTSDQDCITC-ADUXBZJESA-N
• XLogP: 5.80
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 15485983) is (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is CC(C)(C)NOC(=O)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is WTWXZTSDQDCITC-ADUXBZJESA-N. The full InChI is InChI=1S/C24H39NO2/c1-22(2,3)25-27-21(26)20-12-11-18-17-10-9-16-8-6-7-14-23(16,4)19(17)13-15-24(18,20)5/h12,16-19,25H,6-11,13-15H2,1-5H3/t16?,17-,18-,19-,23-,24-/m0/s1.

What are the key properties of (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

(tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 373.58 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 15485983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).