(8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol

C34H56O5Si — CID 11342152

IUPAC(8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
SMILESCC(C)CCC1([C@@H](C)[C@@]2(O)[C@@H](O)C[C@H]3[C@@H]4CCc5cc(O[Si](C)(C)C(C)(C)C)ccc5[C@H]4CC[C@@]32C)OCCO1
InChIInChI=1S/C34H56O5Si/c1-22(2)14-17-33(37-18-19-38-33)23(3)34(36)30(35)21-29-28-12-10-24-20-25(39-40(8,9)31(4,5)6)11-13-26(24)27(28)15-16-32(29,34)7/h11,13,20,22-23,27-30,35-36H,10,12,14-19,21H2,1-9H3/t23-,27-,28-,29+,30+,32+,34-/m1/s1
InChIKeyLXXZGDUCAQUWDU-WCXPCPPHSA-N
MW572.90 g/mol
LogP7.44
Rot. Bonds7

About (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol

(8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol (PubChem CID 11342152) has the molecular formula C34H56O5Si and a molecular weight of 572.90 g/mol. Its IUPAC name is (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
PubChem CID11342152
Molecular FormulaC34H56O5Si
Molecular Weight572.90 g/mol
Exact Mass572.39
IUPAC Name(8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
SMILESCC(C)CCC1([C@@H](C)[C@@]2(O)[C@@H](O)C[C@H]3[C@@H]4CCc5cc(O[Si](C)(C)C(C)(C)C)ccc5[C@H]4CC[C@@]32C)OCCO1
InChIInChI=1S/C34H56O5Si/c1-22(2)14-17-33(37-18-19-38-33)23(3)34(36)30(35)21-29-28-12-10-24-20-25(39-40(8,9)31(4,5)6)11-13-26(24)27(28)15-16-32(29,34)7/h11,13,20,22-23,27-30,35-36H,10,12,14-19,21H2,1-9H3/t23-,27-,28-,29+,30+,32+,34-/m1/s1
InChIKeyLXXZGDUCAQUWDU-WCXPCPPHSA-N
XLogP7.44
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.90
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol with MolForge

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Related Compounds

3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile
CID 58622018
(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
CID 10762626
2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol
CID 66959715
(2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 11281713
CID 10371264
CID 10371264
2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
CID 70793879
(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 101218446
(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 44512288
[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate
CID 131741805
ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 18346599
(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[10-(oxan-2-yloxy)decyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 11513474
(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 11585850

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol?
The IUPAC name of (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol (CID 11342152) is (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol?
The canonical SMILES for (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol is CC(C)CCC1([C@@H](C)[C@@]2(O)[C@@H](O)C[C@H]3[C@@H]4CCc5cc(O[Si](C)(C)C(C)(C)C)ccc5[C@H]4CC[C@@]32C)OCCO1.
What is the InChIKey of (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol?
The InChIKey is LXXZGDUCAQUWDU-WCXPCPPHSA-N. The full InChI is InChI=1S/C34H56O5Si/c1-22(2)14-17-33(37-18-19-38-33)23(3)34(36)30(35)21-29-28-12-10-24-20-25(39-40(8,9)31(4,5)6)11-13-26(24)27(28)15-16-32(29,34)7/h11,13,20,22-23,27-30,35-36H,10,12,14-19,21H2,1-9H3/t23-,27-,28-,29+,30+,32+,34-/m1/s1.
What are the key properties of (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol?
(8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol has a molecular weight of 572.90 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol is sourced from PubChem (CID 11342152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).