3-[[(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]-2-dodecoxypropan-1-amine

C42H77NO2 — CID 70130281

About 3-[[(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]-2-dodecoxypropan-1-amine

3-[[(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]-2-dodecoxypropan-1-amine (PubChem CID 70130281) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is 3-[[(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]-2-dodecoxypropan-1-amine.

Molecular Properties

• Compound Name: 3-[[(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]-2-dodecoxypropan-1-amine
• PubChem CID: 70130281
• Molecular Formula: C42H77NO2
• Molecular Weight: 628.08 g/mol
• Exact Mass: 627.60
• IUPAC Name: 3-[[(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]-2-dodecoxypropan-1-amine
• SMILES: CCCCCCCCCCCCOC(CN)COC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C42H77NO2/c1-7-8-9-10-11-12-13-14-15-16-28-44-36(30-43)31-45-35-24-26-41(5)34(29-35)20-21-37-39-23-22-38(33(4)19-17-18-32(2)3)42(39,6)27-25-40(37)41/h20,32-33,35-40H,7-19,21-31,43H2,1-6H3/t33-,35?,36?,37?,38-,39?,40?,41+,42-/m1/s1
• InChIKey: OYBMNALYOBBLQK-FFWZMPKMSA-N
• XLogP: 11.68
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.08
LogP ≤ 5	11.68
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 3-[[(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]-2-dodecoxypropan-1-amine?

The IUPAC name of 3-[[(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]-2-dodecoxypropan-1-amine (CID 70130281) is 3-[[(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]-2-dodecoxypropan-1-amine.

What is the SMILES notation for 3-[[(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]-2-dodecoxypropan-1-amine?

The canonical SMILES for 3-[[(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]-2-dodecoxypropan-1-amine is CCCCCCCCCCCCOC(CN)COC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of 3-[[(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]-2-dodecoxypropan-1-amine?

The InChIKey is OYBMNALYOBBLQK-FFWZMPKMSA-N. The full InChI is InChI=1S/C42H77NO2/c1-7-8-9-10-11-12-13-14-15-16-28-44-36(30-43)31-45-35-24-26-41(5)34(29-35)20-21-37-39-23-22-38(33(4)19-17-18-32(2)3)42(39,6)27-25-40(37)41/h20,32-33,35-40H,7-19,21-31,43H2,1-6H3/t33-,35?,36?,37?,38-,39?,40?,41+,42-/m1/s1.

What are the key properties of 3-[[(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]-2-dodecoxypropan-1-amine?

3-[[(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]-2-dodecoxypropan-1-amine has a molecular weight of 628.08 g/mol, XLogP of 11.68, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(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]-2-dodecoxypropan-1-amine is sourced from PubChem (CID 70130281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).