[(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate

C59H66N4O12Si — CID 87188085

IUPAC[(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CNC(=O)OCc1ccccc1)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cc(ccc2OCc2ccccc2)-c2ccc(OCc3ccccc3)c(c2)C[C@H](OC(=O)O)NC1=O
InChIInChI=1S/C59H66N4O12Si/c1-59(2,3)76(4,5)75-48(35-60-56(66)72-38-42-22-14-8-15-23-42)34-50-55(65)63-53(74-58(68)69)33-47-31-45(27-29-52(47)71-37-41-20-12-7-13-21-41)44-26-28-51(70-36-40-18-10-6-11-19-40)46(30-44)32-49(54(64)61-50)62-57(67)73-39-43-24-16-9-17-25-43/h6-31,48-50,53H,32-39H2,1-5H3,(H,60,66)(H,61,64)(H,62,67)(H,63,65)(H,68,69)/t48-,49+,50+,53+/m1/s1
InChIKeyIXXGKMGJJRLGOU-KGQJKLHLSA-N
MW1051.28 g/mol
LogP10.23
Rot. Bonds18

About [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate

[(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate (PubChem CID 87188085) has the molecular formula C59H66N4O12Si and a molecular weight of 1051.28 g/mol. Its IUPAC name is [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate
PubChem CID87188085
Molecular FormulaC59H66N4O12Si
Molecular Weight1051.28 g/mol
Exact Mass1050.44
IUPAC Name[(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CNC(=O)OCc1ccccc1)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cc(ccc2OCc2ccccc2)-c2ccc(OCc3ccccc3)c(c2)C[C@H](OC(=O)O)NC1=O
InChIInChI=1S/C59H66N4O12Si/c1-59(2,3)76(4,5)75-48(35-60-56(66)72-38-42-22-14-8-15-23-42)34-50-55(65)63-53(74-58(68)69)33-47-31-45(27-29-52(47)71-37-41-20-12-7-13-21-41)44-26-28-51(70-36-40-18-10-6-11-19-40)46(30-44)32-49(54(64)61-50)62-57(67)73-39-43-24-16-9-17-25-43/h6-31,48-50,53H,32-39H2,1-5H3,(H,60,66)(H,61,64)(H,62,67)(H,63,65)(H,68,69)/t48-,49+,50+,53+/m1/s1
InChIKeyIXXGKMGJJRLGOU-KGQJKLHLSA-N
XLogP10.23
TPSA209.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.28
LogP ≤ 510.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate with MolForge

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Related Compounds

benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate
CID 58868926
methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
CID 15977821
tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate
CID 140524852
benzyl (2S)-2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 87737013
tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate
CID 131739016
benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
CID 59839937
[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate
CID 67187202
2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 58892902
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
CID 163242520
benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135024237
benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 59831420
benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate
CID 123229566

Frequently Asked Questions

What is the IUPAC name of [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate?
The IUPAC name of [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate (CID 87188085) is [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate.
What is the SMILES notation for [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate?
The canonical SMILES for [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate is CC(C)(C)[Si](C)(C)O[C@@H](CNC(=O)OCc1ccccc1)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cc(ccc2OCc2ccccc2)-c2ccc(OCc3ccccc3)c(c2)C[C@H](OC(=O)O)NC1=O.
What is the InChIKey of [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate?
The InChIKey is IXXGKMGJJRLGOU-KGQJKLHLSA-N. The full InChI is InChI=1S/C59H66N4O12Si/c1-59(2,3)76(4,5)75-48(35-60-56(66)72-38-42-22-14-8-15-23-42)34-50-55(65)63-53(74-58(68)69)33-47-31-45(27-29-52(47)71-37-41-20-12-7-13-21-41)44-26-28-51(70-36-40-18-10-6-11-19-40)46(30-44)32-49(54(64)61-50)62-57(67)73-39-43-24-16-9-17-25-43/h6-31,48-50,53H,32-39H2,1-5H3,(H,60,66)(H,61,64)(H,62,67)(H,63,65)(H,68,69)/t48-,49+,50+,53+/m1/s1.
What are the key properties of [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate?
[(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate has a molecular weight of 1051.28 g/mol, XLogP of 10.23, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,11S,14S)-11-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate is sourced from PubChem (CID 87188085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).