(1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one

C26H42O3Si — CID 23412566

IUPAC(1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one
SMILESCC(C)(C)[Si](C)(C)O[C@@]12CC[C@]3(C)[C@H]4C[C@@H]5C6C(=O)[C@]4(CC[C@H]3[C@]1(C)C2)[C@@H](O)[C@]65C
InChIInChI=1S/C26H42O3Si/c1-21(2,3)30(7,8)29-25-12-11-22(4)16(23(25,5)14-25)9-10-26-17(22)13-15-18(19(26)27)24(15,6)20(26)28/h15-18,20,28H,9-14H2,1-8H3/t15-,16-,17-,18?,20+,22+,23+,24+,25-,26-/m1/s1
InChIKeyRETQGKFZWPATMP-RZIJBMBTSA-N
MW430.71 g/mol
LogP5.57
Rot. Bonds2

About (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one

(1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one (PubChem CID 23412566) has the molecular formula C26H42O3Si and a molecular weight of 430.71 g/mol. Its IUPAC name is (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one.

Molecular Properties

Compound Name(1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one
PubChem CID23412566
Molecular FormulaC26H42O3Si
Molecular Weight430.71 g/mol
Exact Mass430.29
IUPAC Name(1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one
SMILESCC(C)(C)[Si](C)(C)O[C@@]12CC[C@]3(C)[C@H]4C[C@@H]5C6C(=O)[C@]4(CC[C@H]3[C@]1(C)C2)[C@@H](O)[C@]65C
InChIInChI=1S/C26H42O3Si/c1-21(2,3)30(7,8)29-25-12-11-22(4)16(23(25,5)14-25)9-10-26-17(22)13-15-18(19(26)27)24(15,6)20(26)28/h15-18,20,28H,9-14H2,1-8H3/t15-,16-,17-,18?,20+,22+,23+,24+,25-,26-/m1/s1
InChIKeyRETQGKFZWPATMP-RZIJBMBTSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one with MolForge

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Related Compounds

(1R,4S,5R,7S,10R,11S,13S,14R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one
CID 23412581
(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione
CID 23412577
(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde
CID 11732790
methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate
CID 62705783
(1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one
CID 46863239
(1S,2S,4R,6R,7S,11R,12S,14S)-7-[tert-butyl(dimethyl)silyl]oxy-2-chloro-12-hydroxy-11,17,17-trimethyltetracyclo[12.2.1.01,4.06,11]heptadecan-3-one
CID 125036395
(1S,2R,4R,5R,9R,10S,12S)-5-[tert-butyl(dimethyl)silyl]oxy-9,15,15-trimethyltricyclo[10.2.1.04,9]pentadecane-1,2,10-triol
CID 99772101
(1R,2S,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one
CID 162958297
(7R,8R,9S,10S,13R,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91415059
[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904845
[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904797
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one?
The IUPAC name of (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one (CID 23412566) is (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one.
What is the SMILES notation for (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one?
The canonical SMILES for (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one is CC(C)(C)[Si](C)(C)O[C@@]12CC[C@]3(C)[C@H]4C[C@@H]5C6C(=O)[C@]4(CC[C@H]3[C@]1(C)C2)[C@@H](O)[C@]65C.
What is the InChIKey of (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one?
The InChIKey is RETQGKFZWPATMP-RZIJBMBTSA-N. The full InChI is InChI=1S/C26H42O3Si/c1-21(2,3)30(7,8)29-25-12-11-22(4)16(23(25,5)14-25)9-10-26-17(22)13-15-18(19(26)27)24(15,6)20(26)28/h15-18,20,28H,9-14H2,1-8H3/t15-,16-,17-,18?,20+,22+,23+,24+,25-,26-/m1/s1.
What are the key properties of (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one?
(1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one has a molecular weight of 430.71 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one is sourced from PubChem (CID 23412566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).