[4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate

C35H58O6 — CID 146249435

About [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate

[4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate (PubChem CID 146249435) has the molecular formula C35H58O6 and a molecular weight of 574.84 g/mol. Its IUPAC name is [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate.

Molecular Properties

• Compound Name: [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate
• PubChem CID: 146249435
• Molecular Formula: C35H58O6
• Molecular Weight: 574.84 g/mol
• Exact Mass: 574.42
• IUPAC Name: [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate
• SMILES: CCC(CO)(CO)C(=O)OCCCC(=O)OC1CCC2C(=CCC3C2CCC2C(C(C)CCCC(C)C)CCC23)C1
• InChI: InChI=1S/C35H58O6/c1-5-35(21-36,22-37)34(39)40-19-7-10-33(38)41-26-12-14-28-25(20-26)11-13-31-30(28)18-17-29-27(15-16-32(29)31)24(4)9-6-8-23(2)3/h11,23-24,26-32,36-37H,5-10,12-22H2,1-4H3
• InChIKey: CKASGMDQXKKZMM-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.84
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate?

The IUPAC name of [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate (CID 146249435) is [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate.

What is the SMILES notation for [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate?

The canonical SMILES for [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate is CCC(CO)(CO)C(=O)OCCCC(=O)OC1CCC2C(=CCC3C2CCC2C(C(C)CCCC(C)C)CCC23)C1.

What is the InChIKey of [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate?

The InChIKey is CKASGMDQXKKZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O6/c1-5-35(21-36,22-37)34(39)40-19-7-10-33(38)41-26-12-14-28-25(20-26)11-13-31-30(28)18-17-29-27(15-16-32(29)31)24(4)9-6-8-23(2)3/h11,23-24,26-32,36-37H,5-10,12-22H2,1-4H3.

What are the key properties of [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate?

[4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate has a molecular weight of 574.84 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate is sourced from PubChem (CID 146249435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).