(3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C36H56O3Si — CID 44512521

IUPAC(3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC=CC(C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3C[C@@H](O[Si](CC)(CC)CC)[C@@]21C
InChIInChI=1S/C36H56O3Si/c1-8-26(5)36(37)22-20-31-30-18-17-28-23-29(38-25-27-15-13-12-14-16-27)19-21-34(28,6)32(30)24-33(35(31,36)7)39-40(9-2,10-3)11-4/h8,12-17,26,29-33,37H,1,9-11,18-25H2,2-7H3/t26?,29-,30-,31-,32-,33+,34-,35+,36+/m0/s1
InChIKeyNZYASOFHNVMZOY-NMPFRERRSA-N
MW564.93 g/mol
LogP9.09
Rot. Bonds10

About (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 44512521) has the molecular formula C36H56O3Si and a molecular weight of 564.93 g/mol. Its IUPAC name is (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID44512521
Molecular FormulaC36H56O3Si
Molecular Weight564.93 g/mol
Exact Mass564.40
IUPAC Name(3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC=CC(C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3C[C@@H](O[Si](CC)(CC)CC)[C@@]21C
InChIInChI=1S/C36H56O3Si/c1-8-26(5)36(37)22-20-31-30-18-17-28-23-29(38-25-27-15-13-12-14-16-27)19-21-34(28,6)32(30)24-33(35(31,36)7)39-40(9-2,10-3)11-4/h8,12-17,26,29-33,37H,1,9-11,18-25H2,2-7H3/t26?,29-,30-,31-,32-,33+,34-,35+,36+/m0/s1
InChIKeyNZYASOFHNVMZOY-NMPFRERRSA-N
XLogP9.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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 (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

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
10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 129162669
1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 129162808
1-(10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 19803406
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine
CID 167244536
benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate
CID 118617401
1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 123381269
(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
(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
[(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane
CID 11678985

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 44512521) is (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is C=CC(C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3C[C@@H](O[Si](CC)(CC)CC)[C@@]21C.
What is the InChIKey of (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is NZYASOFHNVMZOY-NMPFRERRSA-N. The full InChI is InChI=1S/C36H56O3Si/c1-8-26(5)36(37)22-20-31-30-18-17-28-23-29(38-25-27-15-13-12-14-16-27)19-21-34(28,6)32(30)24-33(35(31,36)7)39-40(9-2,10-3)11-4/h8,12-17,26,29-33,37H,1,9-11,18-25H2,2-7H3/t26?,29-,30-,31-,32-,33+,34-,35+,36+/m0/s1.
What are the key properties of (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 564.93 g/mol, XLogP of 9.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,12R,13R,14S,17R)-17-but-3-en-2-yl-10,13-dimethyl-3-phenylmethoxy-12-triethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 44512521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).