[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate

C78H130N2O12Si — CID 162120831

IUPAC[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate
SMILESC=C(C)[C@@H](OC(N)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C.CC(C)[C@@H](OC(N)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C42H71NO6Si.C36H59NO6/c1-11-50(12-2,13-3)49-36-35-33(27(6)24-28(46-35)34(26(4)5)48-37(43)44)39(9)21-22-42-25-41(42)20-19-31(47-32-16-14-15-23-45-32)38(7,8)29(41)17-18-30(42)40(36,39)10;1-20(2)28(43-31(37)39)22-18-21(3)27-29(41-22)30(38)34(7)24-12-11-23-32(4,5)25(42-26-10-8-9-17-40-26)13-14-35(23)19-36(24,35)16-15-33(27,34)6/h27-36H,4,11-25H2,1-3,5-10H3,(H2,43,44);20-30,38H,8-19H2,1-7H3,(H2,37,39)/t27-,28-,29+,30+,31?,32+,33+,34-,35+,36+,39-,40-,41-,42?;21-,22-,23+,24+,25?,26+,27+,28-,29+,30+,33-,34-,35-,36?/m11/s1
InChIKeyZHJOTNLFESOVJQ-RFTDPGEPSA-N
MW1315.99 g/mol
LogP16.61
Rot. Bonds15

About [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate

[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate (PubChem CID 162120831) has the molecular formula C78H130N2O12Si and a molecular weight of 1315.99 g/mol. Its IUPAC name is [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate
PubChem CID162120831
Molecular FormulaC78H130N2O12Si
Molecular Weight1315.99 g/mol
Exact Mass1314.94
IUPAC Name[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate
SMILESC=C(C)[C@@H](OC(N)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C.CC(C)[C@@H](OC(N)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C42H71NO6Si.C36H59NO6/c1-11-50(12-2,13-3)49-36-35-33(27(6)24-28(46-35)34(26(4)5)48-37(43)44)39(9)21-22-42-25-41(42)20-19-31(47-32-16-14-15-23-45-32)38(7,8)29(41)17-18-30(42)40(36,39)10;1-20(2)28(43-31(37)39)22-18-21(3)27-29(41-22)30(38)34(7)24-12-11-23-32(4,5)25(42-26-10-8-9-17-40-26)13-14-35(23)19-36(24,35)16-15-33(27,34)6/h27-36H,4,11-25H2,1-3,5-10H3,(H2,43,44);20-30,38H,8-19H2,1-7H3,(H2,37,39)/t27-,28-,29+,30+,31?,32+,33+,34-,35+,36+,39-,40-,41-,42?;21-,22-,23+,24+,25?,26+,27+,28-,29+,30+,33-,34-,35-,36?/m11/s1
InChIKeyZHJOTNLFESOVJQ-RFTDPGEPSA-N
XLogP16.61
TPSA189.48 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.99
LogP ≤ 516.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate?
The IUPAC name of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate (CID 162120831) is [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate.
What is the SMILES notation for [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate?
The canonical SMILES for [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate is C=C(C)[C@@H](OC(N)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C.CC(C)[C@@H](OC(N)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C.
What is the InChIKey of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate?
The InChIKey is ZHJOTNLFESOVJQ-RFTDPGEPSA-N. The full InChI is InChI=1S/C42H71NO6Si.C36H59NO6/c1-11-50(12-2,13-3)49-36-35-33(27(6)24-28(46-35)34(26(4)5)48-37(43)44)39(9)21-22-42-25-41(42)20-19-31(47-32-16-14-15-23-45-32)38(7,8)29(41)17-18-30(42)40(36,39)10;1-20(2)28(43-31(37)39)22-18-21(3)27-29(41-22)30(38)34(7)24-12-11-23-32(4,5)25(42-26-10-8-9-17-40-26)13-14-35(23)19-36(24,35)16-15-33(27,34)6/h27-36H,4,11-25H2,1-3,5-10H3,(H2,43,44);20-30,38H,8-19H2,1-7H3,(H2,37,39)/t27-,28-,29+,30+,31?,32+,33+,34-,35+,36+,39-,40-,41-,42?;21-,22-,23+,24+,25?,26+,27+,28-,29+,30+,33-,34-,35-,36?/m11/s1.
What are the key properties of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate?
[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate has a molecular weight of 1315.99 g/mol, XLogP of 16.61, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] carbamate;[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]prop-2-enyl] carbamate is sourced from PubChem (CID 162120831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).