(2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine

C44H81NO3 — CID 66960042

About (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine

(2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine (PubChem CID 66960042) has the molecular formula C44H81NO3 and a molecular weight of 672.14 g/mol. Its IUPAC name is (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine
• PubChem CID: 66960042
• Molecular Formula: C44H81NO3
• Molecular Weight: 672.14 g/mol
• Exact Mass: 671.62
• IUPAC Name: (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine
• SMILES: CCCCOC[C@H](COCCCCCCCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)N(C)C
• InChI: InChI=1S/C44H81NO3/c1-9-10-28-46-32-37(45(7)8)33-47-29-15-13-11-12-14-16-30-48-38-24-26-43(5)36(31-38)20-21-39-41-23-22-40(35(4)19-17-18-34(2)3)44(41,6)27-25-42(39)43/h20,34-35,37-42H,9-19,21-33H2,1-8H3/t35-,37-,38+,39?,40-,41?,42?,43+,44-/m1/s1
• InChIKey: ZQFVWHHOHCSFIP-CWNDQJTJSA-N
• XLogP: 11.52
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.14
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine?

The IUPAC name of (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine (CID 66960042) is (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine.

What is the SMILES notation for (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine?

The canonical SMILES for (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine is CCCCOC[C@H](COCCCCCCCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)N(C)C.

What is the InChIKey of (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine?

The InChIKey is ZQFVWHHOHCSFIP-CWNDQJTJSA-N. The full InChI is InChI=1S/C44H81NO3/c1-9-10-28-46-32-37(45(7)8)33-47-29-15-13-11-12-14-16-30-48-38-24-26-43(5)36(31-38)20-21-39-41-23-22-40(35(4)19-17-18-34(2)3)44(41,6)27-25-42(39)43/h20,34-35,37-42H,9-19,21-33H2,1-8H3/t35-,37-,38+,39?,40-,41?,42?,43+,44-/m1/s1.

What are the key properties of (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine?

(2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine has a molecular weight of 672.14 g/mol, XLogP of 11.52, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-butoxy-3-[8-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octoxy]-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 66960042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).