(3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C25H44O3Si2 — CID 22217193

IUPAC(3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43CO[Si](C)(C)C)[C@@H]1CCC2=O
InChIInChI=1S/C25H44O3Si2/c1-24-14-13-22-20(21(24)10-11-23(24)26)9-8-18-16-19(28-30(5,6)7)12-15-25(18,22)17-27-29(2,3)4/h8,19-22H,9-17H2,1-7H3/t19-,20-,21-,22-,24-,25+/m0/s1
InChIKeyNCZRIJGJRHTSTQ-SGEJCHJDSA-N
MW448.80 g/mol
LogP6.57
Rot. Bonds5

About (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 22217193) has the molecular formula C25H44O3Si2 and a molecular weight of 448.80 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID22217193
Molecular FormulaC25H44O3Si2
Molecular Weight448.80 g/mol
Exact Mass448.28
IUPAC Name(3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43CO[Si](C)(C)C)[C@@H]1CCC2=O
InChIInChI=1S/C25H44O3Si2/c1-24-14-13-22-20(21(24)10-11-23(24)26)9-8-18-16-19(28-30(5,6)7)12-15-25(18,22)17-27-29(2,3)4/h8,19-22H,9-17H2,1-7H3/t19-,20-,21-,22-,24-,25+/m0/s1
InChIKeyNCZRIJGJRHTSTQ-SGEJCHJDSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 22217193) is (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43CO[Si](C)(C)C)[C@@H]1CCC2=O.
What is the InChIKey of (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is NCZRIJGJRHTSTQ-SGEJCHJDSA-N. The full InChI is InChI=1S/C25H44O3Si2/c1-24-14-13-22-20(21(24)10-11-23(24)26)9-8-18-16-19(28-30(5,6)7)12-15-25(18,22)17-27-29(2,3)4/h8,19-22H,9-17H2,1-7H3/t19-,20-,21-,22-,24-,25+/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 448.80 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S)-13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22217193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).