(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol

C37H54O7S — CID 122545177

IUPAC(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol
SMILESC=CCOC/C=C/[C@H]1CC(=C)C(CC[C@H]2C[C@@H](C)C(=C)C(C[C@@H]3O[C@H](C[C@H](O)CC)[C@H](C)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1
InChIInChI=1S/C37H54O7S/c1-7-18-41-19-12-13-30-21-26(4)34(42-30)17-16-31-20-25(3)27(5)36(43-31)23-37-33(28(6)35(44-37)22-29(38)8-2)24-45(39,40)32-14-10-9-11-15-32/h7,9-15,25,28-31,33-38H,1,4-5,8,16-24H2,2-3,6H3/b13-12+/t25-,28-,29-,30+,31+,33-,34?,35-,36?,37+/m1/s1
InChIKeyHNQHIPIJSJKMFY-YRZNHPKHSA-N
MW642.90 g/mol
LogP6.63
Rot. Bonds16

About (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol

(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol (PubChem CID 122545177) has the molecular formula C37H54O7S and a molecular weight of 642.90 g/mol. Its IUPAC name is (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol
PubChem CID122545177
Molecular FormulaC37H54O7S
Molecular Weight642.90 g/mol
Exact Mass642.36
IUPAC Name(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol
SMILESC=CCOC/C=C/[C@H]1CC(=C)C(CC[C@H]2C[C@@H](C)C(=C)C(C[C@@H]3O[C@H](C[C@H](O)CC)[C@H](C)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1
InChIInChI=1S/C37H54O7S/c1-7-18-41-19-12-13-30-21-26(4)34(42-30)17-16-31-20-25(3)27(5)36(43-31)23-37-33(28(6)35(44-37)22-29(38)8-2)24-45(39,40)32-14-10-9-11-15-32/h7,9-15,25,28-31,33-38H,1,4-5,8,16-24H2,2-3,6H3/b13-12+/t25-,28-,29-,30+,31+,33-,34?,35-,36?,37+/m1/s1
InChIKeyHNQHIPIJSJKMFY-YRZNHPKHSA-N
XLogP6.63
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.90
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol?
The IUPAC name of (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol (CID 122545177) is (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol.
What is the SMILES notation for (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol?
The canonical SMILES for (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol is C=CCOC/C=C/[C@H]1CC(=C)C(CC[C@H]2C[C@@H](C)C(=C)C(C[C@@H]3O[C@H](C[C@H](O)CC)[C@H](C)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1.
What is the InChIKey of (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol?
The InChIKey is HNQHIPIJSJKMFY-YRZNHPKHSA-N. The full InChI is InChI=1S/C37H54O7S/c1-7-18-41-19-12-13-30-21-26(4)34(42-30)17-16-31-20-25(3)27(5)36(43-31)23-37-33(28(6)35(44-37)22-29(38)8-2)24-45(39,40)32-14-10-9-11-15-32/h7,9-15,25,28-31,33-38H,1,4-5,8,16-24H2,2-3,6H3/b13-12+/t25-,28-,29-,30+,31+,33-,34?,35-,36?,37+/m1/s1.
What are the key properties of (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol?
(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol has a molecular weight of 642.90 g/mol, XLogP of 6.63, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol is sourced from PubChem (CID 122545177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).