1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C27H38N2O4 — CID 174797703

About 1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 174797703) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: 1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 174797703
• Molecular Formula: C27H38N2O4
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.28
• IUPAC Name: 1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C=NCCCCCCN=C=O
• InChI: InChI=1S/C19H26O2.C8H12N2O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;11-7-9-5-3-1-2-4-6-10-8-12/h11,14-16H,3-10H2,1-2H3;1-6H2/t14-,15-,16-,18-,19-;/m0./s1
• InChIKey: OACVGMYJWUGBEW-HGBARDOKSA-N
• XLogP: 5.31
• TPSA: 93.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 174797703) is 1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

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

The canonical SMILES for 1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C=NCCCCCCN=C=O.

What is the InChIKey of 1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is OACVGMYJWUGBEW-HGBARDOKSA-N. The full InChI is InChI=1S/C19H26O2.C8H12N2O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;11-7-9-5-3-1-2-4-6-10-8-12/h11,14-16H,3-10H2,1-2H3;1-6H2/t14-,15-,16-,18-,19-;/m0./s1.

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

1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 454.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 174797703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).