(1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol

C31H47NOSi — CID 134863647

IUPAC(1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
SMILESC=C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)Cc3c(n([Si](C)(C)C(C)(C)C)c4ccccc34)[C@@]12C
InChIInChI=1S/C31H47NOSi/c1-11-29(6)24-16-18-28(5)20-22-21-14-12-13-15-23(21)32(34(9,10)27(2,3)4)26(22)31(28,8)30(24,7)19-17-25(29)33/h11-15,24-25,33H,1,16-20H2,2-10H3/t24-,25-,28-,29-,30-,31-/m0/s1
InChIKeyGTCNAIPBLRCTBL-LPLFGQGVSA-N
MW477.81 g/mol
LogP8.08
Rot. Bonds2

About (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol

(1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol (PubChem CID 134863647) has the molecular formula C31H47NOSi and a molecular weight of 477.81 g/mol. Its IUPAC name is (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol.

Molecular Properties

Compound Name(1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
PubChem CID134863647
Molecular FormulaC31H47NOSi
Molecular Weight477.81 g/mol
Exact Mass477.34
IUPAC Name(1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
SMILESC=C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)Cc3c(n([Si](C)(C)C(C)(C)C)c4ccccc34)[C@@]12C
InChIInChI=1S/C31H47NOSi/c1-11-29(6)24-16-18-28(5)20-22-21-14-12-13-15-23(21)32(34(9,10)27(2,3)4)26(22)31(28,8)30(24,7)19-17-25(29)33/h11-15,24-25,33H,1,16-20H2,2-10H3/t24-,25-,28-,29-,30-,31-/m0/s1
InChIKeyGTCNAIPBLRCTBL-LPLFGQGVSA-N
XLogP8.08
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.81
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol with MolForge

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Related Compounds

(1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
CID 101253755
(2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid
CID 42617848
(1S,12S,15R,16S,17S,20S)-16-(4-hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 162918405
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CID 163010945
tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane
CID 101253754
1',4-dimethylspiro[1,2-dihydrocyclopenta[b]indole-3,4'-piperidine]
CID 22896575
(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 101277263
(4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl)-tert-butyl-dimethylsilane
CID 162980446
(1S,16S,20S)-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 11960775
(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
CID 97290199
(3S)-3-hydroxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
CID 57340431
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190

Frequently Asked Questions

What is the IUPAC name of (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol?
The IUPAC name of (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol (CID 134863647) is (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol.
What is the SMILES notation for (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol?
The canonical SMILES for (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol is C=C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)Cc3c(n([Si](C)(C)C(C)(C)C)c4ccccc34)[C@@]12C.
What is the InChIKey of (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol?
The InChIKey is GTCNAIPBLRCTBL-LPLFGQGVSA-N. The full InChI is InChI=1S/C31H47NOSi/c1-11-29(6)24-16-18-28(5)20-22-21-14-12-13-15-23(21)32(34(9,10)27(2,3)4)26(22)31(28,8)30(24,7)19-17-25(29)33/h11-15,24-25,33H,1,16-20H2,2-10H3/t24-,25-,28-,29-,30-,31-/m0/s1.
What are the key properties of (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol?
(1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol has a molecular weight of 477.81 g/mol, XLogP of 8.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol is sourced from PubChem (CID 134863647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).