(3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol

C40H58O3Si — CID 11721426

IUPAC(3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol
SMILESCC(C)CC[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C40H58O3Si/c1-28(2)20-25-40(42)36(41)27-35-33-19-18-29-26-30(21-23-38(29,6)34(33)22-24-39(35,40)7)43-44(37(3,4)5,31-14-10-8-11-15-31)32-16-12-9-13-17-32/h8-18,28,30,33-36,41-42H,19-27H2,1-7H3/t30-,33+,34-,35-,36+,38-,39-,40-/m0/s1
InChIKeyQWBPPHSXTKKGCH-NFLFYXATSA-N
MW614.99 g/mol
LogP8.03
Rot. Bonds7

About (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol

(3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol (PubChem CID 11721426) has the molecular formula C40H58O3Si and a molecular weight of 614.99 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol
PubChem CID11721426
Molecular FormulaC40H58O3Si
Molecular Weight614.99 g/mol
Exact Mass614.42
IUPAC Name(3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol
SMILESCC(C)CC[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C40H58O3Si/c1-28(2)20-25-40(42)36(41)27-35-33-19-18-29-26-30(21-23-38(29,6)34(33)22-24-39(35,40)7)43-44(37(3,4)5,31-14-10-8-11-15-31)32-16-12-9-13-17-32/h8-18,28,30,33-36,41-42H,19-27H2,1-7H3/t30-,33+,34-,35-,36+,38-,39-,40-/m0/s1
InChIKeyQWBPPHSXTKKGCH-NFLFYXATSA-N
XLogP8.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.99
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[[(3S,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]-diphenylsilane
CID 102085635
(8R,9S,10R,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68725089
1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol
CID 72721969
S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate
CID 11721065
[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
CID 11028927
ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate
CID 10699894
ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate
CID 10605436
[(3S,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-dimethyl-phenylsilane
CID 11398283
(2S,3S)-3-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylmethoxybutan-2-ol
CID 11813756
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 91738711
tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane
CID 139263508
1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71478968

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol (CID 11721426) is (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol is CC(C)CC[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol?
The InChIKey is QWBPPHSXTKKGCH-NFLFYXATSA-N. The full InChI is InChI=1S/C40H58O3Si/c1-28(2)20-25-40(42)36(41)27-35-33-19-18-29-26-30(21-23-38(29,6)34(33)22-24-39(35,40)7)43-44(37(3,4)5,31-14-10-8-11-15-31)32-16-12-9-13-17-32/h8-18,28,30,33-36,41-42H,19-27H2,1-7H3/t30-,33+,34-,35-,36+,38-,39-,40-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol?
(3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol has a molecular weight of 614.99 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol is sourced from PubChem (CID 11721426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).