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

C33H60O4Si2 — CID 11455971

IUPAC[(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES[2H][C@H](O[Si](C)(C)C(C)(C)C)[C@]12CCC(OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2([2H])O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O4Si2/c1-23(34)36-25-17-20-33(22-35-38(9,10)30(2,3)4)24(21-25)13-14-26-27-15-16-29(32(27,8)19-18-28(26)33)37-39(11,12)31(5,6)7/h13,25-29H,14-22H2,1-12H3/t25?,26-,27-,28-,29-,32-,33+/m0/s1/i22D,29D/t22-,25?,26-,27-,28-,29-,32-,33+
InChIKeyKWONHLITXVZPTH-SRLXILBGSA-N
MW579.02 g/mol
LogP9.27
Rot. Bonds6

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

[(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11455971) has the molecular formula C33H60O4Si2 and a molecular weight of 579.02 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11455971
Molecular FormulaC33H60O4Si2
Molecular Weight579.02 g/mol
Exact Mass578.42
IUPAC Name[(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES[2H][C@H](O[Si](C)(C)C(C)(C)C)[C@]12CCC(OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2([2H])O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O4Si2/c1-23(34)36-25-17-20-33(22-35-38(9,10)30(2,3)4)24(21-25)13-14-26-27-15-16-29(32(27,8)19-18-28(26)33)37-39(11,12)31(5,6)7/h13,25-29H,14-22H2,1-12H3/t25?,26-,27-,28-,29-,32-,33+/m0/s1/i22D,29D/t22-,25?,26-,27-,28-,29-,32-,33+
InChIKeyKWONHLITXVZPTH-SRLXILBGSA-N
XLogP9.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 25240054
[(3S,8R,9S,10S,13S,14S,17S)-17-deuterio-10-[(S)-deuterio(hydroxy)methyl]-17-hydroxy-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 25240051
[(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate
CID 136898395
1-[(3R,8R,9R,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914869
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl](214C)ethanone
CID 10342793
acetic acid;(8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 131711428
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypropanoic acid
CID 23266121

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 11455971) is [(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is [2H][C@H](O[Si](C)(C)C(C)(C)C)[C@]12CCC(OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2([2H])O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is KWONHLITXVZPTH-SRLXILBGSA-N. The full InChI is InChI=1S/C33H60O4Si2/c1-23(34)36-25-17-20-33(22-35-38(9,10)30(2,3)4)24(21-25)13-14-26-27-15-16-29(32(27,8)19-18-28(26)33)37-39(11,12)31(5,6)7/h13,25-29H,14-22H2,1-12H3/t25?,26-,27-,28-,29-,32-,33+/m0/s1/i22D,29D/t22-,25?,26-,27-,28-,29-,32-,33+.
What are the key properties of [(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 579.02 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11455971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).