(3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

C35H44O3Si — CID 10209115

About (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

(3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (PubChem CID 10209115) has the molecular formula C35H44O3Si and a molecular weight of 540.82 g/mol. Its IUPAC name is (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

• Compound Name: (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
• PubChem CID: 10209115
• Molecular Formula: C35H44O3Si
• Molecular Weight: 540.82 g/mol
• Exact Mass: 540.31
• IUPAC Name: (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
• SMILES: CC(C)(C)[Si](O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@]2(C)C(=O)CCC32)C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H44O3Si/c1-33(2,3)39(26-12-8-6-9-13-26,27-14-10-7-11-15-27)38-25-18-20-34(4)24(22-25)23-30(36)32-28-16-17-31(37)35(28,5)21-19-29(32)34/h6-15,23,25,28-29,32H,16-22H2,1-5H3/t25-,28?,29?,32?,34-,35-/m0/s1
• InChIKey: PDSNWZLLSOCRQI-RCEHNNGJSA-N
• XLogP: 6.64
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.82
LogP ≤ 5	6.64
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,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

The IUPAC name of (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (CID 10209115) is (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.

What is the SMILES notation for (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

The canonical SMILES for (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is CC(C)(C)[Si](O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@]2(C)C(=O)CCC32)C1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

The InChIKey is PDSNWZLLSOCRQI-RCEHNNGJSA-N. The full InChI is InChI=1S/C35H44O3Si/c1-33(2,3)39(26-12-8-6-9-13-26,27-14-10-7-11-15-27)38-25-18-20-34(4)24(22-25)23-30(36)32-28-16-17-31(37)35(28,5)21-19-29(32)34/h6-15,23,25,28-29,32H,16-22H2,1-5H3/t25-,28?,29?,32?,34-,35-/m0/s1.

What are the key properties of (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

(3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 540.82 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 10209115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).