tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

C33H56O2Si2 — CID 25269618

IUPACtert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESC=CC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4[C@H]3CC[C@]2(C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H56O2Si2/c1-13-14-24-22-29-28-17-15-23-21-25(34-36(9,10)31(2,3)4)16-18-26(23)27(28)19-20-33(29,8)30(24)35-37(11,12)32(5,6)7/h13,16,18,21,24,27-30H,1,14-15,17,19-20,22H2,2-12H3/t24-,27-,28-,29+,30-,33+/m1/s1
InChIKeyPCSCSDVWLFJWOI-VRAYIFITSA-N
MW540.98 g/mol
LogP10.12
Rot. Bonds6

About tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (PubChem CID 25269618) has the molecular formula C33H56O2Si2 and a molecular weight of 540.98 g/mol. Its IUPAC name is tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
PubChem CID25269618
Molecular FormulaC33H56O2Si2
Molecular Weight540.98 g/mol
Exact Mass540.38
IUPAC Nametert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESC=CC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4[C@H]3CC[C@]2(C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H56O2Si2/c1-13-14-24-22-29-28-17-15-23-21-25(34-36(9,10)31(2,3)4)16-18-26(23)27(28)19-20-33(29,8)30(24)35-37(11,12)32(5,6)7/h13,16,18,21,24,27-30H,1,14-15,17,19-20,22H2,2-12H3/t24-,27-,28-,29+,30-,33+/m1/s1
InChIKeyPCSCSDVWLFJWOI-VRAYIFITSA-N
XLogP10.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.98
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol
CID 66959715
trimethyl-[[(16S,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 91746651
(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
CID 10762626
[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate
CID 131741805
2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
CID 70793879
(2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 11281713
(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11516191
ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 18346599
methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate
CID 10842308
(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 159080640
[(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate
CID 16718764
(8S,9S,13S,14S,17S)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 92961862

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (CID 25269618) is tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is C=CC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4[C@H]3CC[C@]2(C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The InChIKey is PCSCSDVWLFJWOI-VRAYIFITSA-N. The full InChI is InChI=1S/C33H56O2Si2/c1-13-14-24-22-29-28-17-15-23-21-25(34-36(9,10)31(2,3)4)16-18-26(23)27(28)19-20-33(29,8)30(24)35-37(11,12)32(5,6)7/h13,16,18,21,24,27-30H,1,14-15,17,19-20,22H2,2-12H3/t24-,27-,28-,29+,30-,33+/m1/s1.
What are the key properties of tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane has a molecular weight of 540.98 g/mol, XLogP of 10.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is sourced from PubChem (CID 25269618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).