(3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene

C27H44O3 — CID 140673061

About (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene

(3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 140673061) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 140673061
• Molecular Formula: C27H44O3
• Molecular Weight: 416.65 g/mol
• Exact Mass: 416.33
• IUPAC Name: (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene
• SMILES: COCO[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3C4=CC=C(CCOCC(C)C)[C@@]4(C)CC[C@H]32)C1
• InChI: InChI=1S/C27H44O3/c1-19(2)17-29-15-12-20-7-9-24-23-8-6-21-16-22(30-18-28-5)10-13-27(21,4)25(23)11-14-26(20,24)3/h7,9,19,21-23,25H,6,8,10-18H2,1-5H3/t21-,22-,23+,25-,26-,27-/m1/s1
• InChIKey: YOAZDLAPGIRMMI-WNXSSJJKSA-N
• XLogP: 6.54
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene (CID 140673061) is (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene is COCO[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3C4=CC=C(CCOCC(C)C)[C@@]4(C)CC[C@H]32)C1.

What is the InChIKey of (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is YOAZDLAPGIRMMI-WNXSSJJKSA-N. The full InChI is InChI=1S/C27H44O3/c1-19(2)17-29-15-12-20-7-9-24-23-8-6-21-16-22(30-18-28-5)10-13-27(21,4)25(23)11-14-26(20,24)3/h7,9,19,21-23,25H,6,8,10-18H2,1-5H3/t21-,22-,23+,25-,26-,27-/m1/s1.

What are the key properties of (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene?

(3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 416.65 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 140673061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).