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

C31H56O3Si2 — CID 15177948

IUPAC(1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C31H56O3Si2/c1-28(2,3)35(9,10)33-22-19-21-13-14-23-24-15-16-26(32)30(24,7)18-17-25(23)31(21,8)27(20-22)34-36(11,12)29(4,5)6/h13,22-25,27H,14-20H2,1-12H3/t22-,23+,24+,25+,27+,30+,31+/m1/s1
InChIKeyHKAIWAAWDDYIHL-SFUFRWFUSA-N
MW532.96 g/mol
LogP8.91
Rot. Bonds4

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

(1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 15177948) has the molecular formula C31H56O3Si2 and a molecular weight of 532.96 g/mol. Its IUPAC name is (1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID15177948
Molecular FormulaC31H56O3Si2
Molecular Weight532.96 g/mol
Exact Mass532.38
IUPAC Name(1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C31H56O3Si2/c1-28(2,3)35(9,10)33-22-19-21-13-14-23-24-15-16-26(32)30(24,7)18-17-25(23)31(21,8)27(20-22)34-36(11,12)29(4,5)6/h13,22-25,27H,14-20H2,1-12H3/t22-,23+,24+,25+,27+,30+,31+/m1/s1
InChIKeyHKAIWAAWDDYIHL-SFUFRWFUSA-N
XLogP8.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 58.91
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 15177948) is (1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is HKAIWAAWDDYIHL-SFUFRWFUSA-N. The full InChI is InChI=1S/C31H56O3Si2/c1-28(2,3)35(9,10)33-22-19-21-13-14-23-24-15-16-26(32)30(24,7)18-17-25(23)31(21,8)27(20-22)34-36(11,12)29(4,5)6/h13,22-25,27H,14-20H2,1-12H3/t22-,23+,24+,25+,27+,30+,31+/m1/s1.
What are the key properties of (1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 532.96 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 15177948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).