(3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C39H70O4 — CID 146397339

About (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 146397339) has the molecular formula C39H70O4 and a molecular weight of 602.99 g/mol. Its IUPAC name is (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 146397339
• Molecular Formula: C39H70O4
• Molecular Weight: 602.99 g/mol
• Exact Mass: 602.53
• IUPAC Name: (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](OCCOCCOCCOCCC(C)(C)C)CCC4(C)C3CCC21C
• InChI: InChI=1S/C39H70O4/c1-29(2)10-9-11-30(3)34-14-15-35-33-13-12-31-28-32(16-18-38(31,7)36(33)17-19-39(34,35)8)43-27-26-42-25-24-41-23-22-40-21-20-37(4,5)6/h12,29-30,32-36H,9-11,13-28H2,1-8H3/t30?,32-,33?,34+,35?,36?,38?,39?/m0/s1
• InChIKey: AOCYQKZTOLVCGD-RZBGDPTDSA-N
• XLogP: 9.90
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.99
LogP ≤ 5	9.90
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 (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 146397339) is (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](OCCOCCOCCOCCC(C)(C)C)CCC4(C)C3CCC21C.

What is the InChIKey of (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is AOCYQKZTOLVCGD-RZBGDPTDSA-N. The full InChI is InChI=1S/C39H70O4/c1-29(2)10-9-11-30(3)34-14-15-35-33-13-12-31-28-32(16-18-38(31,7)36(33)17-19-39(34,35)8)43-27-26-42-25-24-41-23-22-40-21-20-37(4,5)6/h12,29-30,32-36H,9-11,13-28H2,1-8H3/t30?,32-,33?,34+,35?,36?,38?,39?/m0/s1.

What are the key properties of (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 602.99 g/mol, XLogP of 9.90, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 146397339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).