(9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

C33H58O3SSi — CID 160844141

IUPAC(9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESCC(C)(O)CCCS[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](O)C[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58O3SSi/c1-30(2,3)38(8,9)36-22-28(37-20-12-17-31(4,5)35)29-27(34)21-26-24-15-14-23-13-10-11-18-32(23,6)25(24)16-19-33(26,29)7/h14-15,25-29,34-35H,10-13,16-22H2,1-9H3/t25-,26-,27-,28+,29+,32-,33-/m0/s1
InChIKeySIKNKSCZWHLZOP-VSQMOCOVSA-N
MW562.98 g/mol
LogP8.52
Rot. Bonds9

About (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

(9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 160844141) has the molecular formula C33H58O3SSi and a molecular weight of 562.98 g/mol. Its IUPAC name is (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
PubChem CID160844141
Molecular FormulaC33H58O3SSi
Molecular Weight562.98 g/mol
Exact Mass562.39
IUPAC Name(9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESCC(C)(O)CCCS[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](O)C[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58O3SSi/c1-30(2,3)38(8,9)36-22-28(37-20-12-17-31(4,5)35)29-27(34)21-26-24-15-14-23-13-10-11-18-32(23,6)25(24)16-19-33(26,29)7/h14-15,25-29,34-35H,10-13,16-22H2,1-9H3/t25-,26-,27-,28+,29+,32-,33-/m0/s1
InChIKeySIKNKSCZWHLZOP-VSQMOCOVSA-N
XLogP8.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol with MolForge

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Related Compounds

(9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 159345713
(9S,10R,13S,14R,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 158972228
(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 70301038
(9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 150471804
tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
CID 151807340
(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
(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 70301023
(1S,3R,9S,10R,13S,14R,17S)-17-[1-(5-hydroxy-5-methylhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70297825
(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(5-hydroxy-5-methylhexoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139827909
CID 177344238
CID 177344238
(2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol
CID 154089397
(3R,9S,10R,13S,14S,17S)-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-3-ol
CID 125034416

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The IUPAC name of (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 160844141) is (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is CC(C)(O)CCCS[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](O)C[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The InChIKey is SIKNKSCZWHLZOP-VSQMOCOVSA-N. The full InChI is InChI=1S/C33H58O3SSi/c1-30(2,3)38(8,9)36-22-28(37-20-12-17-31(4,5)35)29-27(34)21-26-24-15-14-23-13-10-11-18-32(23,6)25(24)16-19-33(26,29)7/h14-15,25-29,34-35H,10-13,16-22H2,1-9H3/t25-,26-,27-,28+,29+,32-,33-/m0/s1.
What are the key properties of (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
(9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 562.98 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 160844141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).