(1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

C39H56O13P2S — CID 131989662

IUPAC(1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
SMILESC=C1[C@H](C)C[C@H](CC)O[C@@H]1C[C@@H]1O[C@H](C[C@@H](COP)OP)[C@H](OC)C1C(C(=O)C[C@H]1CC[C@@H]2OC3C4O[C@@H]5C[C@H]4O[C@H]3[C@@H](O5)[C@H]2O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H56O13P2S/c1-5-21-13-19(2)20(3)27(45-21)16-28-32(33(43-4)29(47-28)15-23(52-54)18-44-53)39(55(41,42)24-9-7-6-8-10-24)25(40)14-22-11-12-26-34(46-22)37-38-36(48-26)35-30(49-38)17-31(50-35)51-37/h6-10,19,21-23,26-39H,3,5,11-18,53-54H2,1-2,4H3/t19-,21+,22-,23+,26+,27-,28+,29-,30-,31+,32?,33+,34+,35?,36?,37+,38-,39?/m1/s1
InChIKeyYUNWFNBLUQHAFN-AQRGWMEHSA-N
MW826.88 g/mol
LogP4.30
Rot. Bonds15

About (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

(1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (PubChem CID 131989662) has the molecular formula C39H56O13P2S and a molecular weight of 826.88 g/mol. Its IUPAC name is (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.

Molecular Properties

Compound Name(1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
PubChem CID131989662
Molecular FormulaC39H56O13P2S
Molecular Weight826.88 g/mol
Exact Mass826.29
IUPAC Name(1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
SMILESC=C1[C@H](C)C[C@H](CC)O[C@@H]1C[C@@H]1O[C@H](C[C@@H](COP)OP)[C@H](OC)C1C(C(=O)C[C@H]1CC[C@@H]2OC3C4O[C@@H]5C[C@H]4O[C@H]3[C@@H](O5)[C@H]2O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H56O13P2S/c1-5-21-13-19(2)20(3)27(45-21)16-28-32(33(43-4)29(47-28)15-23(52-54)18-44-53)39(55(41,42)24-9-7-6-8-10-24)25(40)14-22-11-12-26-34(46-22)37-38-36(48-26)35-30(49-38)17-31(50-35)51-37/h6-10,19,21-23,26-39H,3,5,11-18,53-54H2,1-2,4H3/t19-,21+,22-,23+,26+,27-,28+,29-,30-,31+,32?,33+,34+,35?,36?,37+,38-,39?/m1/s1
InChIKeyYUNWFNBLUQHAFN-AQRGWMEHSA-N
XLogP4.30
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.88
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
The IUPAC name of (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (CID 131989662) is (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.
What is the SMILES notation for (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
The canonical SMILES for (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is C=C1[C@H](C)C[C@H](CC)O[C@@H]1C[C@@H]1O[C@H](C[C@@H](COP)OP)[C@H](OC)C1C(C(=O)C[C@H]1CC[C@@H]2OC3C4O[C@@H]5C[C@H]4O[C@H]3[C@@H](O5)[C@H]2O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
The InChIKey is YUNWFNBLUQHAFN-AQRGWMEHSA-N. The full InChI is InChI=1S/C39H56O13P2S/c1-5-21-13-19(2)20(3)27(45-21)16-28-32(33(43-4)29(47-28)15-23(52-54)18-44-53)39(55(41,42)24-9-7-6-8-10-24)25(40)14-22-11-12-26-34(46-22)37-38-36(48-26)35-30(49-38)17-31(50-35)51-37/h6-10,19,21-23,26-39H,3,5,11-18,53-54H2,1-2,4H3/t19-,21+,22-,23+,26+,27-,28+,29-,30-,31+,32?,33+,34+,35?,36?,37+,38-,39?/m1/s1.
What are the key properties of (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
(1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one has a molecular weight of 826.88 g/mol, XLogP of 4.30, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(benzenesulfonyl)-1-[(2S,4R,5R)-5-[(2S)-2,3-bis(phosphanyloxy)propyl]-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is sourced from PubChem (CID 131989662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).