[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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

C42H71NO6Si — CID 89424125

IUPAC[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C42H71NO6Si/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/h27-36H,4,11-25H2,1-3,5-10H3,(H2,43,44)/t27-,28-,29+,30+,31?,32+,33+,34-,35+,36+,39-,40-,41?,42+/m1/s1
InChIKeyMBAZYNDXAOKRGT-YMBUVAFOSA-N
MW714.12 g/mol
LogP9.78
Rot. Bonds10

About [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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 89424125) has the molecular formula C42H71NO6Si and a molecular weight of 714.12 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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 CID89424125
Molecular FormulaC42H71NO6Si
Molecular Weight714.12 g/mol
Exact Mass713.51
IUPAC Name[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C42H71NO6Si/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/h27-36H,4,11-25H2,1-3,5-10H3,(H2,43,44)/t27-,28-,29+,30+,31?,32+,33+,34-,35+,36+,39-,40-,41?,42+/m1/s1
InChIKeyMBAZYNDXAOKRGT-YMBUVAFOSA-N
XLogP9.78
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.12
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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 89424125) is [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)CCC45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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 MBAZYNDXAOKRGT-YMBUVAFOSA-N. The full InChI is InChI=1S/C42H71NO6Si/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/h27-36H,4,11-25H2,1-3,5-10H3,(H2,43,44)/t27-,28-,29+,30+,31?,32+,33+,34-,35+,36+,39-,40-,41?,42+/m1/s1.
What are the key properties of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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 714.12 g/mol, XLogP of 9.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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 89424125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).