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

C25H44O2Si — CID 6427755

IUPAC(10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H44O2Si/c1-23(2,3)28(6,7)27-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,4)21(19)13-15-25(20,22)5/h17,19-22H,8-16H2,1-7H3/t17?,19?,20?,21?,22-,24-,25-/m0/s1
InChIKeyBDIJWGREUGQQQQ-XBAGPVHZSA-N
MW404.71 g/mol
LogP6.99
Rot. Bonds2

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

(10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 6427755) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is (10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID6427755
Molecular FormulaC25H44O2Si
Molecular Weight404.71 g/mol
Exact Mass404.31
IUPAC Name(10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H44O2Si/c1-23(2,3)28(6,7)27-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,4)21(19)13-15-25(20,22)5/h17,19-22H,8-16H2,1-7H3/t17?,19?,20?,21?,22-,24-,25-/m0/s1
InChIKeyBDIJWGREUGQQQQ-XBAGPVHZSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 6427755) is (10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BDIJWGREUGQQQQ-XBAGPVHZSA-N. The full InChI is InChI=1S/C25H44O2Si/c1-23(2,3)28(6,7)27-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,4)21(19)13-15-25(20,22)5/h17,19-22H,8-16H2,1-7H3/t17?,19?,20?,21?,22-,24-,25-/m0/s1.
What are the key properties of (10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 404.71 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 6427755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).