(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate

C48H74ClNO9Si — CID 123224836

IUPAC(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate
SMILESC=C(C)[C@@H](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@@H](O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H70O5Si.C7H4ClNO4/c1-11-47(12-2,13-3)46-36-35-33(27(6)24-28(44-35)34(42)26(4)5)38(9)21-22-41-25-40(41)20-19-31(45-32-16-14-15-23-43-32)37(7,8)29(40)17-18-30(41)39(36,38)10;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h27-36,42H,4,11-25H2,1-3,5-10H3;1-4H/t27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,38-,39-,40-,41?;/m1./s1
InChIKeyJSTSKVIGFLBALF-GCYDPPHQSA-N
MW872.66 g/mol
LogP12.01
Rot. Bonds11

About (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate

(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate (PubChem CID 123224836) has the molecular formula C48H74ClNO9Si and a molecular weight of 872.66 g/mol. Its IUPAC name is (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate
PubChem CID123224836
Molecular FormulaC48H74ClNO9Si
Molecular Weight872.66 g/mol
Exact Mass871.48
IUPAC Name(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate
SMILESC=C(C)[C@@H](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@@H](O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H70O5Si.C7H4ClNO4/c1-11-47(12-2,13-3)46-36-35-33(27(6)24-28(44-35)34(42)26(4)5)38(9)21-22-41-25-40(41)20-19-31(45-32-16-14-15-23-43-32)37(7,8)29(40)17-18-30(41)39(36,38)10;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h27-36,42H,4,11-25H2,1-3,5-10H3;1-4H/t27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,38-,39-,40-,41?;/m1./s1
InChIKeyJSTSKVIGFLBALF-GCYDPPHQSA-N
XLogP12.01
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.66
LogP ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate?
The IUPAC name of (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate (CID 123224836) is (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate is C=C(C)[C@@H](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@@H](O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate?
The InChIKey is JSTSKVIGFLBALF-GCYDPPHQSA-N. The full InChI is InChI=1S/C41H70O5Si.C7H4ClNO4/c1-11-47(12-2,13-3)46-36-35-33(27(6)24-28(44-35)34(42)26(4)5)38(9)21-22-41-25-40(41)20-19-31(45-32-16-14-15-23-43-32)37(7,8)29(40)17-18-30(41)39(36,38)10;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h27-36,42H,4,11-25H2,1-3,5-10H3;1-4H/t27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,38-,39-,40-,41?;/m1./s1.
What are the key properties of (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate?
(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate has a molecular weight of 872.66 g/mol, XLogP of 12.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-en-1-ol;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 123224836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).