(4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile

C29H49NO2 — CID 158225475

About (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile

(4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile (PubChem CID 158225475) has the molecular formula C29H49NO2 and a molecular weight of 443.72 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile
• PubChem CID: 158225475
• Molecular Formula: C29H49NO2
• Molecular Weight: 443.72 g/mol
• Exact Mass: 443.38
• IUPAC Name: (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile
• SMILES: CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC#N)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)C[C@@H]12
• InChI: InChI=1S/C29H49NO2/c1-7-21-25-17-19(2)12-14-29(25,5)24-13-15-28(4)22(20(3)9-8-16-30)10-11-23(28)26(24)27(21)32-18-31-6/h19-27H,7-15,17-18H2,1-6H3/t19-,20-,21-,22-,23?,24?,25+,26?,27?,28-,29-/m1/s1
• InChIKey: IYJFBHCSECGPHK-DCHWABJYSA-N
• XLogP: 7.46
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.72
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile?

The IUPAC name of (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile (CID 158225475) is (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile.

What is the SMILES notation for (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile?

The canonical SMILES for (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile is CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC#N)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.

What is the InChIKey of (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile?

The InChIKey is IYJFBHCSECGPHK-DCHWABJYSA-N. The full InChI is InChI=1S/C29H49NO2/c1-7-21-25-17-19(2)12-14-29(25,5)24-13-15-28(4)22(20(3)9-8-16-30)10-11-23(28)26(24)27(21)32-18-31-6/h19-27H,7-15,17-18H2,1-6H3/t19-,20-,21-,22-,23?,24?,25+,26?,27?,28-,29-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile?

(4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile has a molecular weight of 443.72 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile is sourced from PubChem (CID 158225475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).