(6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane

C26H44O2 — CID 71176563

About (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane

(6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane (PubChem CID 71176563) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane.

Molecular Properties

• Compound Name: (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane
• PubChem CID: 71176563
• Molecular Formula: C26H44O2
• Molecular Weight: 388.64 g/mol
• Exact Mass: 388.33
• IUPAC Name: (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane
• SMILES: CCCC[C@@]1(C)CCC2C(CCC3=C[C@@H](OC4CCC[C@H](C)O4)CC[C@@]32C)C1
• InChI: InChI=1S/C26H44O2/c1-5-6-14-25(3)15-13-23-20(18-25)10-11-21-17-22(12-16-26(21,23)4)28-24-9-7-8-19(2)27-24/h17,19-20,22-24H,5-16,18H2,1-4H3/t19-,20?,22-,23?,24?,25-,26-/m0/s1
• InChIKey: RUADSDCNFFCHST-HWSYBQGKSA-N
• XLogP: 7.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.64
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane?

The IUPAC name of (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane (CID 71176563) is (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane.

What is the SMILES notation for (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane?

The canonical SMILES for (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane is CCCC[C@@]1(C)CCC2C(CCC3=C[C@@H](OC4CCC[C@H](C)O4)CC[C@@]32C)C1.

What is the InChIKey of (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane?

The InChIKey is RUADSDCNFFCHST-HWSYBQGKSA-N. The full InChI is InChI=1S/C26H44O2/c1-5-6-14-25(3)15-13-23-20(18-25)10-11-21-17-22(12-16-26(21,23)4)28-24-9-7-8-19(2)27-24/h17,19-20,22-24H,5-16,18H2,1-4H3/t19-,20?,22-,23?,24?,25-,26-/m0/s1.

What are the key properties of (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane?

(6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane has a molecular weight of 388.64 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane is sourced from PubChem (CID 71176563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).