[(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate

C51H81NO5Si2 — CID 11988600

IUPAC[(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC=C(C[Si](C)(C)C)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@@H](O)[C@@H](CCCCCCCCCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C51H81NO5Si2/c1-40(2)52(41(3)4)50(54)56-49(42(5)39-58(10,11)12)48(53)47(55-38-44-31-23-19-24-32-44)37-29-18-16-14-13-15-17-22-30-43(6)57-59(51(7,8)9,45-33-25-20-26-34-45)46-35-27-21-28-36-46/h19-21,23-28,31-36,40-41,43,47-49,53H,5,13-18,22,29-30,37-39H2,1-4,6-12H3/t43-,47+,48-,49+/m0/s1
InChIKeyAJCOAGZBQFHHFH-IPTRBDCPSA-N
MW844.38 g/mol
LogP12.32
Rot. Bonds26

About [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate

[(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 11988600) has the molecular formula C51H81NO5Si2 and a molecular weight of 844.38 g/mol. Its IUPAC name is [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate
PubChem CID11988600
Molecular FormulaC51H81NO5Si2
Molecular Weight844.38 g/mol
Exact Mass843.57
IUPAC Name[(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC=C(C[Si](C)(C)C)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@@H](O)[C@@H](CCCCCCCCCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C51H81NO5Si2/c1-40(2)52(41(3)4)50(54)56-49(42(5)39-58(10,11)12)48(53)47(55-38-44-31-23-19-24-32-44)37-29-18-16-14-13-15-17-22-30-43(6)57-59(51(7,8)9,45-33-25-20-26-34-45)46-35-27-21-28-36-46/h19-21,23-28,31-36,40-41,43,47-49,53H,5,13-18,22,29-30,37-39H2,1-4,6-12H3/t43-,47+,48-,49+/m0/s1
InChIKeyAJCOAGZBQFHHFH-IPTRBDCPSA-N
XLogP12.32
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.38
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate (CID 11988600) is [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate is C=C(C[Si](C)(C)C)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@@H](O)[C@@H](CCCCCCCCCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is AJCOAGZBQFHHFH-IPTRBDCPSA-N. The full InChI is InChI=1S/C51H81NO5Si2/c1-40(2)52(41(3)4)50(54)56-49(42(5)39-58(10,11)12)48(53)47(55-38-44-31-23-19-24-32-44)37-29-18-16-14-13-15-17-22-30-43(6)57-59(51(7,8)9,45-33-25-20-26-34-45)46-35-27-21-28-36-46/h19-21,23-28,31-36,40-41,43,47-49,53H,5,13-18,22,29-30,37-39H2,1-4,6-12H3/t43-,47+,48-,49+/m0/s1.
What are the key properties of [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate?
[(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 844.38 g/mol, XLogP of 12.32, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,16S)-16-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-phenylmethoxy-2-(trimethylsilylmethyl)heptadec-1-en-3-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 11988600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).