(3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione

C25H39NO2 — CID 141192405

About (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione

(3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (PubChem CID 141192405) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

• Compound Name: (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
• PubChem CID: 141192405
• Molecular Formula: C25H39NO2
• Molecular Weight: 385.59 g/mol
• Exact Mass: 385.30
• IUPAC Name: (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
• SMILES: C[C@]12CC[C@@H](/C=C\CCCCN)CC1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C25H39NO2/c1-24-12-10-17(7-5-3-4-6-14-26)15-21(24)22(27)16-18-19-8-9-23(28)25(19,2)13-11-20(18)24/h5,7,17-21H,3-4,6,8-16,26H2,1-2H3/b7-5-/t17-,18+,19+,20+,21?,24-,25+/m1/s1
• InChIKey: JRZKMFPFNXZCRY-UNJMKVDLSA-N
• XLogP: 5.08
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?

The IUPAC name of (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (CID 141192405) is (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.

What is the SMILES notation for (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?

The canonical SMILES for (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is C[C@]12CC[C@@H](/C=C\CCCCN)CC1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?

The InChIKey is JRZKMFPFNXZCRY-UNJMKVDLSA-N. The full InChI is InChI=1S/C25H39NO2/c1-24-12-10-17(7-5-3-4-6-14-26)15-21(24)22(27)16-18-19-8-9-23(28)25(19,2)13-11-20(18)24/h5,7,17-21H,3-4,6,8-16,26H2,1-2H3/b7-5-/t17-,18+,19+,20+,21?,24-,25+/m1/s1.

What are the key properties of (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?

(3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 385.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 141192405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).