(1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol

C27H47ClO4Si — CID 10097461

IUPAC(1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol
SMILESCOC1(OC)CC[C@@]23[C@@H](Cl)[C@@]24CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]4CC[C@@]3(O)C1
InChIInChI=1S/C27H47ClO4Si/c1-22(2,3)33(7,8)32-20-10-9-18-19-11-12-24(29)17-25(30-5,31-6)14-16-27(24)21(28)26(19,27)15-13-23(18,20)4/h18-21,29H,9-17H2,1-8H3/t18-,19-,20-,21-,23-,24+,26-,27-/m0/s1
InChIKeySJEUUEGFGHSLIT-UPCKMPEASA-N
MW499.21 g/mol
LogP6.49
Rot. Bonds4

About (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol

(1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol (PubChem CID 10097461) has the molecular formula C27H47ClO4Si and a molecular weight of 499.21 g/mol. Its IUPAC name is (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol.

Molecular Properties

Compound Name(1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol
PubChem CID10097461
Molecular FormulaC27H47ClO4Si
Molecular Weight499.21 g/mol
Exact Mass498.29
IUPAC Name(1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol
SMILESCOC1(OC)CC[C@@]23[C@@H](Cl)[C@@]24CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]4CC[C@@]3(O)C1
InChIInChI=1S/C27H47ClO4Si/c1-22(2,3)33(7,8)32-20-10-9-18-19-11-12-24(29)17-25(30-5,31-6)14-16-27(24)21(28)26(19,27)15-13-23(18,20)4/h18-21,29H,9-17H2,1-8H3/t18-,19-,20-,21-,23-,24+,26-,27-/m0/s1
InChIKeySJEUUEGFGHSLIT-UPCKMPEASA-N
XLogP6.49
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.21
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol with MolForge

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Related Compounds

(3S,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 161385865
[(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane
CID 10474337
(3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol
CID 10918647
(3S,8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 11362888
(3R,8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10671067
(3R,5S,8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 100960872
(3S,3aS,5aR,6S,9aR,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 99738434
tert-butyl-[[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 139603690
(5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 91749067
(12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol
CID 54266103
(7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol
CID 11475940
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol?
The IUPAC name of (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol (CID 10097461) is (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol.
What is the SMILES notation for (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol?
The canonical SMILES for (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol is COC1(OC)CC[C@@]23[C@@H](Cl)[C@@]24CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]4CC[C@@]3(O)C1.
What is the InChIKey of (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol?
The InChIKey is SJEUUEGFGHSLIT-UPCKMPEASA-N. The full InChI is InChI=1S/C27H47ClO4Si/c1-22(2,3)33(7,8)32-20-10-9-18-19-11-12-24(29)17-25(30-5,31-6)14-16-27(24)21(28)26(19,27)15-13-23(18,20)4/h18-21,29H,9-17H2,1-8H3/t18-,19-,20-,21-,23-,24+,26-,27-/m0/s1.
What are the key properties of (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol?
(1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol has a molecular weight of 499.21 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,8R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,6-dimethoxy-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-8-ol is sourced from PubChem (CID 10097461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).