[(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

C37H62O6Si — CID 10394253

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)CC[C@@H]32)C1
InChIInChI=1S/C37H62O6Si/c1-23(13-18-32(35(7,8)40)43-44(11,12)34(4,5)6)29-16-17-30-28-15-14-26-21-27(41-24(2)38)19-20-36(26,9)33(28)31(42-25(3)39)22-37(29,30)10/h14-15,23,27,29-33,40H,13,16-22H2,1-12H3/t23-,27+,29-,30+,31-,32-,33-,36+,37-/m1/s1
InChIKeyGTDNKZVIVDSALY-CULZXWSNSA-N
MW630.98 g/mol
LogP8.54
Rot. Bonds9

About [(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

[(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 (PubChem CID 10394253) has the molecular formula C37H62O6Si and a molecular weight of 630.98 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10394253
Molecular FormulaC37H62O6Si
Molecular Weight630.98 g/mol
Exact Mass630.43
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)CC[C@@H]32)C1
InChIInChI=1S/C37H62O6Si/c1-23(13-18-32(35(7,8)40)43-44(11,12)34(4,5)6)29-16-17-30-28-15-14-26-21-27(41-24(2)38)19-20-36(26,9)33(28)31(42-25(3)39)22-37(29,30)10/h14-15,23,27,29-33,40H,13,16-22H2,1-12H3/t23-,27+,29-,30+,31-,32-,33-,36+,37-/m1/s1
InChIKeyGTDNKZVIVDSALY-CULZXWSNSA-N
XLogP8.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.98
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
(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
[(3R,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-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 125031969
[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59045693
(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
[(3S,9S,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10970391
(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
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
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131668092

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is GTDNKZVIVDSALY-CULZXWSNSA-N. The full InChI is InChI=1S/C37H62O6Si/c1-23(13-18-32(35(7,8)40)43-44(11,12)34(4,5)6)29-16-17-30-28-15-14-26-21-27(41-24(2)38)19-20-36(26,9)33(28)31(42-25(3)39)22-37(29,30)10/h14-15,23,27,29-33,40H,13,16-22H2,1-12H3/t23-,27+,29-,30+,31-,32-,33-,36+,37-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 630.98 g/mol, XLogP of 8.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10394253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).