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

C25H46O3Si2 — CID 22296910

IUPAC(3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H](O[Si](C)(C)C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H46O3Si2/c1-24-13-11-18(27-29(3,4)5)15-17(24)16-21(28-30(6,7)8)23-19-9-10-22(26)25(19,2)14-12-20(23)24/h17-21,23H,9-16H2,1-8H3/t17-,18+,19+,20+,21+,23+,24+,25+/m1/s1
InChIKeyOQNWYSIBPMMGPY-POJGCCAZSA-N
MW450.81 g/mol
LogP6.65
Rot. Bonds4

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

(3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 22296910) has the molecular formula C25H46O3Si2 and a molecular weight of 450.81 g/mol. Its IUPAC name is (3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID22296910
Molecular FormulaC25H46O3Si2
Molecular Weight450.81 g/mol
Exact Mass450.30
IUPAC Name(3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H](O[Si](C)(C)C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H46O3Si2/c1-24-13-11-18(27-29(3,4)5)15-17(24)16-21(28-30(6,7)8)23-19-9-10-22(26)25(19,2)14-12-20(23)24/h17-21,23H,9-16H2,1-8H3/t17-,18+,19+,20+,21+,23+,24+,25+/m1/s1
InChIKeyOQNWYSIBPMMGPY-POJGCCAZSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.81
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 22296910) is (3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H](O[Si](C)(C)C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OQNWYSIBPMMGPY-POJGCCAZSA-N. The full InChI is InChI=1S/C25H46O3Si2/c1-24-13-11-18(27-29(3,4)5)15-17(24)16-21(28-30(6,7)8)23-19-9-10-22(26)25(19,2)14-12-20(23)24/h17-21,23H,9-16H2,1-8H3/t17-,18+,19+,20+,21+,23+,24+,25+/m1/s1.
What are the key properties of (3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 450.81 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22296910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).