(10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

C30H48O3Si — CID 134922449

About (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

(10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 134922449) has the molecular formula C30H48O3Si and a molecular weight of 484.80 g/mol. Its IUPAC name is (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

• Compound Name: (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
• PubChem CID: 134922449
• Molecular Formula: C30H48O3Si
• Molecular Weight: 484.80 g/mol
• Exact Mass: 484.34
• IUPAC Name: (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
• SMILES: CCC[Si](CCC)(CCC)O/C(C)=C1/CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@]12C
• InChI: InChI=1S/C30H48O3Si/c1-7-16-34(17-8-2,18-9-3)33-21(4)25-12-13-26-24-11-10-22-19-23(31)14-15-29(22,5)28(24)27(32)20-30(25,26)6/h19,24,26,28H,7-18,20H2,1-6H3/b25-21-/t24?,26?,28?,29-,30+/m0/s1
• InChIKey: CITGVYKDASJPLJ-LAJQNBSBSA-N
• XLogP: 8.16
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.80
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?

The IUPAC name of (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (CID 134922449) is (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

What is the SMILES notation for (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?

The canonical SMILES for (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is CCC[Si](CCC)(CCC)O/C(C)=C1/CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@]12C.

What is the InChIKey of (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?

The InChIKey is CITGVYKDASJPLJ-LAJQNBSBSA-N. The full InChI is InChI=1S/C30H48O3Si/c1-7-16-34(17-8-2,18-9-3)33-21(4)25-12-13-26-24-11-10-22-19-23(31)14-15-29(22,5)28(24)27(32)20-30(25,26)6/h19,24,26,28H,7-18,20H2,1-6H3/b25-21-/t24?,26?,28?,29-,30+/m0/s1.

What are the key properties of (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?

(10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 484.80 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 134922449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).