(1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol

C28H42O3Si — CID 24941820

IUPAC(1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol
SMILESCOc1ccc2c(c1)C[C@H]1C3=C4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@]32CC[C@H]1O
InChIInChI=1S/C28H42O3Si/c1-26(2,3)32(6,7)31-24-11-10-22-25-20-17-18-16-19(30-5)8-9-21(18)28(25,13-12-23(20)29)15-14-27(22,24)4/h8-9,16,20,23-24,29H,10-15,17H2,1-7H3/t20-,23-,24+,27+,28+/m1/s1
InChIKeyPFMSWLJFJGGQLI-MPWQZKGVSA-N
MW454.73 g/mol
LogP6.54
Rot. Bonds3

About (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol

(1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol (PubChem CID 24941820) has the molecular formula C28H42O3Si and a molecular weight of 454.73 g/mol. Its IUPAC name is (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol.

Molecular Properties

Compound Name(1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol
PubChem CID24941820
Molecular FormulaC28H42O3Si
Molecular Weight454.73 g/mol
Exact Mass454.29
IUPAC Name(1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol
SMILESCOc1ccc2c(c1)C[C@H]1C3=C4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@]32CC[C@H]1O
InChIInChI=1S/C28H42O3Si/c1-26(2,3)32(6,7)31-24-11-10-22-25-20-17-18-16-19(30-5)8-9-21(18)28(25,13-12-23(20)29)15-14-27(22,24)4/h8-9,16,20,23-24,29H,10-15,17H2,1-7H3/t20-,23-,24+,27+,28+/m1/s1
InChIKeyPFMSWLJFJGGQLI-MPWQZKGVSA-N
XLogP6.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.73
LogP ≤ 56.54
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'}

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Related Compounds

tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane
CID 10939067
(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,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate
CID 100998281
tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 15713351
methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol
CID 24751393
3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal
CID 11048723
tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 11395832
(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
6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol
CID 69105016
[(1R,2R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-naphthalen-2-yl] acetate
CID 66557273

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol?
The IUPAC name of (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol (CID 24941820) is (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol.
What is the SMILES notation for (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol?
The canonical SMILES for (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol is COc1ccc2c(c1)C[C@H]1C3=C4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@]32CC[C@H]1O.
What is the InChIKey of (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol?
The InChIKey is PFMSWLJFJGGQLI-MPWQZKGVSA-N. The full InChI is InChI=1S/C28H42O3Si/c1-26(2,3)32(6,7)31-24-11-10-22-25-20-17-18-16-19(30-5)8-9-21(18)28(25,13-12-23(20)29)15-14-27(22,24)4/h8-9,16,20,23-24,29H,10-15,17H2,1-7H3/t20-,23-,24+,27+,28+/m1/s1.
What are the key properties of (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol?
(1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol has a molecular weight of 454.73 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol is sourced from PubChem (CID 24941820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).