(3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C39H74O3Si2 — CID 70824110

About (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 70824110) has the molecular formula C39H74O3Si2 and a molecular weight of 647.19 g/mol. Its IUPAC name is (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 70824110
• Molecular Formula: C39H74O3Si2
• Molecular Weight: 647.19 g/mol
• Exact Mass: 646.52
• IUPAC Name: (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES: CC(CCC[C@@H](C)C1CCC2C3CC(=O)[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C39H74O3Si2/c1-27(26-41-43(11,12)36(3,4)5)16-15-17-28(2)31-18-19-32-30-25-35(40)34-24-29(42-44(13,14)37(6,7)8)20-22-39(34,10)33(30)21-23-38(31,32)9/h27-34H,15-26H2,1-14H3/t27?,28-,29+,30?,31?,32?,33?,34-,38-,39-/m1/s1
• InChIKey: NUEUVGBGTOFMIR-SFZQWAOSSA-N
• XLogP: 11.68
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.19
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

The IUPAC name of (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 70824110) is (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

The canonical SMILES for (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CC(CCC[C@@H](C)C1CCC2C3CC(=O)[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

The InChIKey is NUEUVGBGTOFMIR-SFZQWAOSSA-N. The full InChI is InChI=1S/C39H74O3Si2/c1-27(26-41-43(11,12)36(3,4)5)16-15-17-28(2)31-18-19-32-30-25-35(40)34-24-29(42-44(13,14)37(6,7)8)20-22-39(34,10)33(30)21-23-38(31,32)9/h27-34H,15-26H2,1-14H3/t27?,28-,29+,30?,31?,32?,33?,34-,38-,39-/m1/s1.

What are the key properties of (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

(3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 647.19 g/mol, XLogP of 11.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 70824110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).