(2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one

C33H60O3Si2 — CID 101281517

IUPAC(2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one
SMILESC[C@H](CCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)CO[Si](C)(C)C
InChIInChI=1S/C33H60O3Si2/c1-23(22-35-37(5,6)7)11-16-31(34)24(2)28-14-15-29-27-13-12-25-21-26(36-38(8,9)10)17-19-32(25,3)30(27)18-20-33(28,29)4/h12,23-24,26-30H,11,13-22H2,1-10H3/t23-,24+,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyNQFVJKYHVQJFBA-BFIIICBISA-N
MW561.01 g/mol
LogP9.26
Rot. Bonds10

About (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one

(2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one (PubChem CID 101281517) has the molecular formula C33H60O3Si2 and a molecular weight of 561.01 g/mol. Its IUPAC name is (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one.

Molecular Properties

Compound Name(2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one
PubChem CID101281517
Molecular FormulaC33H60O3Si2
Molecular Weight561.01 g/mol
Exact Mass560.41
IUPAC Name(2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one
SMILESC[C@H](CCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)CO[Si](C)(C)C
InChIInChI=1S/C33H60O3Si2/c1-23(22-35-37(5,6)7)11-16-31(34)24(2)28-14-15-29-27-13-12-25-21-26(36-38(8,9)10)17-19-32(25,3)30(27)18-20-33(28,29)4/h12,23-24,26-30H,11,13-22H2,1-10H3/t23-,24+,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyNQFVJKYHVQJFBA-BFIIICBISA-N
XLogP9.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.01
LogP ≤ 59.26
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 (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one with MolForge

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Related Compounds

[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-trimethylsilyloxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 6428012
[(10R,13S,17S)-17-[1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91749403
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91739846
[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572172
(2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-ol
CID 100979276
[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91753717
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 22211625
2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
CID 170325786
(2S)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
CID 54550142
10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid
CID 69261904
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11036531
2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane
CID 91696580

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one?
The IUPAC name of (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one (CID 101281517) is (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one.
What is the SMILES notation for (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one?
The canonical SMILES for (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one is C[C@H](CCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)CO[Si](C)(C)C.
What is the InChIKey of (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one?
The InChIKey is NQFVJKYHVQJFBA-BFIIICBISA-N. The full InChI is InChI=1S/C33H60O3Si2/c1-23(22-35-37(5,6)7)11-16-31(34)24(2)28-14-15-29-27-13-12-25-21-26(36-38(8,9)10)17-19-32(25,3)30(27)18-20-33(28,29)4/h12,23-24,26-30H,11,13-22H2,1-10H3/t23-,24+,26+,27+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one?
(2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one has a molecular weight of 561.01 g/mol, XLogP of 9.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-trimethylsilyloxyheptan-3-one is sourced from PubChem (CID 101281517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).