4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C37H64O5Si — CID 145088181

About 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 145088181) has the molecular formula C37H64O5Si and a molecular weight of 617.00 g/mol. Its IUPAC name is 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 145088181
• Molecular Formula: C37H64O5Si
• Molecular Weight: 617.00 g/mol
• Exact Mass: 616.45
• IUPAC Name: 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• SMILES: C[C@H](CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@@]21C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H64O5Si/c1-25(24-41-43(8,9)35(3,4)5)11-10-12-26(2)30-15-16-31-29-14-13-27-23-28(42-34(40)18-17-33(38)39)19-21-36(27,6)32(29)20-22-37(30,31)7/h13,25-26,28-32H,10-12,14-24H2,1-9H3,(H,38,39)/t25-,26+,28+,29+,30-,31-,32?,36+,37-/m1/s1
• InChIKey: FXPOZVTVYORXHU-KQCUVKSWSA-N
• XLogP: 9.81
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.00
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 145088181) is 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is C[C@H](CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@@]21C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

The InChIKey is FXPOZVTVYORXHU-KQCUVKSWSA-N. The full InChI is InChI=1S/C37H64O5Si/c1-25(24-41-43(8,9)35(3,4)5)11-10-12-26(2)30-15-16-31-29-14-13-27-23-28(42-34(40)18-17-33(38)39)19-21-36(27,6)32(29)20-22-37(30,31)7/h13,25-26,28-32H,10-12,14-24H2,1-9H3,(H,38,39)/t25-,26+,28+,29+,30-,31-,32?,36+,37-/m1/s1.

What are the key properties of 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 617.00 g/mol, XLogP of 9.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 145088181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).