methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C30H50O4 — CID 134179216

About methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 134179216) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 134179216
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)C1CCC2C3C(OC4CCCCO4)CC4CCCC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C30H50O4/c1-20(11-14-26(31)32-4)22-12-13-23-28-24(15-17-30(22,23)3)29(2)16-7-5-9-21(29)19-25(28)34-27-10-6-8-18-33-27/h20-25,27-28H,5-19H2,1-4H3/t20-,21?,22?,23?,24?,25?,27?,28?,29+,30-/m1/s1
• InChIKey: ZCRCWHVHMMBMEM-BNANAHSESA-N
• XLogP: 7.15
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 134179216) is methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1CCC2C3C(OC4CCCCO4)CC4CCCC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is ZCRCWHVHMMBMEM-BNANAHSESA-N. The full InChI is InChI=1S/C30H50O4/c1-20(11-14-26(31)32-4)22-12-13-23-28-24(15-17-30(22,23)3)29(2)16-7-5-9-21(29)19-25(28)34-27-10-6-8-18-33-27/h20-25,27-28H,5-19H2,1-4H3/t20-,21?,22?,23?,24?,25?,27?,28?,29+,30-/m1/s1.

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

methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 474.73 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 134179216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).