17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

C26H45NO2 — CID 144982998

About 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 144982998) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

• Compound Name: 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• PubChem CID: 144982998
• Molecular Formula: C26H45NO2
• Molecular Weight: 403.65 g/mol
• Exact Mass: 403.35
• IUPAC Name: 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• SMILES: CC(CN)CCCCC1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C26H45NO2/c1-17(16-27)6-4-5-7-22-24(29)15-23-20-9-8-18-14-19(28)10-12-25(18,2)21(20)11-13-26(22,23)3/h8,17,19-24,28-29H,4-7,9-16,27H2,1-3H3
• InChIKey: MBBUXINWTBJDCI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 66.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?

The IUPAC name of 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 144982998) is 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

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

The canonical SMILES for 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is CC(CN)CCCCC1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?

The InChIKey is MBBUXINWTBJDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO2/c1-17(16-27)6-4-5-7-22-24(29)15-23-20-9-8-18-14-19(28)10-12-25(18,2)21(20)11-13-26(22,23)3/h8,17,19-24,28-29H,4-7,9-16,27H2,1-3H3.

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

17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 403.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(6-amino-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 144982998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).