[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

C35H60O4Si — CID 10415696

IUPAC[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]2C2=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]21
InChIInChI=1S/C35H60O4Si/c1-23(13-12-19-33(6,7)37)28-16-17-29-27-15-14-25-21-26(39-40(10,11)32(3,4)5)18-20-34(25,8)31(27)30(38-24(2)36)22-35(28,29)9/h14-15,23,26,28-31,37H,12-13,16-22H2,1-11H3/t23-,26+,28-,29+,30-,31-,34+,35-/m1/s1
InChIKeyXNKAXFWCHFMBJR-ZXCJWNQOSA-N
MW572.95 g/mol
LogP8.99
Rot. Bonds8

About [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 10415696) has the molecular formula C35H60O4Si and a molecular weight of 572.95 g/mol. Its IUPAC name is [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
PubChem CID10415696
Molecular FormulaC35H60O4Si
Molecular Weight572.95 g/mol
Exact Mass572.43
IUPAC Name[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]2C2=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]21
InChIInChI=1S/C35H60O4Si/c1-23(13-12-19-33(6,7)37)28-16-17-29-27-15-14-25-21-26(39-40(10,11)32(3,4)5)18-20-34(25,8)31(27)30(38-24(2)36)22-35(28,29)9/h14-15,23,26,28-31,37H,12-13,16-22H2,1-11H3/t23-,26+,28-,29+,30-,31-,34+,35-/m1/s1
InChIKeyXNKAXFWCHFMBJR-ZXCJWNQOSA-N
XLogP8.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Related Compounds

[(3S,9S,10R,11R,13R,14R,17R)-11-acetyloxy-17-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10394253
(6R)-6-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 164929826
methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167996389
(3R,6R)-6-[(3S,9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 11124296
2-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 164929820
(3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 10373056
[(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22797806
[(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate
CID 10370013
(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125034416
[(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10369302
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14031181

Frequently Asked Questions

What is the IUPAC name of [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (CID 10415696) is [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]2C2=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]21.
What is the InChIKey of [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is XNKAXFWCHFMBJR-ZXCJWNQOSA-N. The full InChI is InChI=1S/C35H60O4Si/c1-23(13-12-19-33(6,7)37)28-16-17-29-27-15-14-25-21-26(39-40(10,11)32(3,4)5)18-20-34(25,8)31(27)30(38-24(2)36)22-35(28,29)9/h14-15,23,26,28-31,37H,12-13,16-22H2,1-11H3/t23-,26+,28-,29+,30-,31-,34+,35-/m1/s1.
What are the key properties of [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 572.95 g/mol, XLogP of 8.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 10415696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).