(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

C36H56O3Si — CID 11813756

IUPAC(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
SMILESC[C@@H](C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)COCc1ccccc1
InChIInChI=1S/C36H56O3Si/c1-25(33(37)24-38-23-26-12-10-9-11-13-26)30-16-17-31-29-15-14-27-22-28(39-40(7,8)34(2,3)4)18-20-35(27,5)32(29)19-21-36(30,31)6/h9-14,16,25,28-29,31-33,37H,15,17-24H2,1-8H3/t25-,28-,29-,31-,32-,33+,35-,36+/m0/s1
InChIKeyVCKKTHMNHZNMHM-LVEWXQPASA-N
MW564.93 g/mol
LogP9.09
Rot. Bonds8

About (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

(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 (PubChem CID 11813756) has the molecular formula C36H56O3Si and a molecular weight of 564.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11813756
Molecular FormulaC36H56O3Si
Molecular Weight564.93 g/mol
Exact Mass564.40
IUPAC Name(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
SMILESC[C@@H](C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)COCc1ccccc1
InChIInChI=1S/C36H56O3Si/c1-25(33(37)24-38-23-26-12-10-9-11-13-26)30-16-17-31-29-15-14-27-22-28(39-40(7,8)34(2,3)4)18-20-35(27,5)32(29)19-21-36(30,31)6/h9-14,16,25,28-29,31-33,37H,15,17-24H2,1-8H3/t25-,28-,29-,31-,32-,33+,35-,36+/m0/s1
InChIKeyVCKKTHMNHZNMHM-LVEWXQPASA-N
XLogP9.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.93
LogP ≤ 59.09
H-Bond Donors ≤ 51
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,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 with MolForge

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Related Compounds

tert-butyl-[[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 10602462
[(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101344015
(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
tert-butyl-[[(3S,10R,13R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 71506213
(Z)-3-[(8S,9S,10R,13R,14S,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]prop-2-en-1-ol
CID 11113063
(2Z)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 59899119
4-[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]pentanal
CID 21017718
(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102254868
ethyl (2S)-2-[(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]-2-phenylselanylacetate
CID 15011119
ethyl (2R)-2-[(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]-2-phenylselanylacetate
CID 15011120
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S)-but-3-en-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-tert-butyl-dimethylsilane
CID 89249828
(2R)-2-[(3S,8S,9S,10R,13S,14S,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]propanal
CID 25057172

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)COCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is VCKKTHMNHZNMHM-LVEWXQPASA-N. The full InChI is InChI=1S/C36H56O3Si/c1-25(33(37)24-38-23-26-12-10-9-11-13-26)30-16-17-31-29-15-14-27-22-28(39-40(7,8)34(2,3)4)18-20-35(27,5)32(29)19-21-36(30,31)6/h9-14,16,25,28-29,31-33,37H,15,17-24H2,1-8H3/t25-,28-,29-,31-,32-,33+,35-,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.93 g/mol, XLogP of 9.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11813756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).