(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

C31H52O6S — CID 58469977

IUPAC(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
SMILESC[C@@H]1CC([C@@H](C(C)(C)O)S(C)(=O)=O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C31H52O6S/c1-17-15-18(25(27(4,5)34)38(8,35)36)37-23-22(17)28(6)13-14-31-16-30(31)12-11-21(32)26(2,3)19(30)9-10-20(31)29(28,7)24(23)33/h17-25,32-34H,9-16H2,1-8H3/t17-,18?,19+,20?,21?,22+,23?,24+,25+,28-,29-,30-,31+/m1/s1
InChIKeyHHOWMIFUAGDRAV-RNRJPIIBSA-N
MW552.82 g/mol
LogP4.34
Rot. Bonds3

About (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (PubChem CID 58469977) has the molecular formula C31H52O6S and a molecular weight of 552.82 g/mol. Its IUPAC name is (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

Molecular Properties

Compound Name(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
PubChem CID58469977
Molecular FormulaC31H52O6S
Molecular Weight552.82 g/mol
Exact Mass552.35
IUPAC Name(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
SMILESC[C@@H]1CC([C@@H](C(C)(C)O)S(C)(=O)=O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C31H52O6S/c1-17-15-18(25(27(4,5)34)38(8,35)36)37-23-22(17)28(6)13-14-31-16-30(31)12-11-21(32)26(2,3)19(30)9-10-20(31)29(28,7)24(23)33/h17-25,32-34H,9-16H2,1-8H3/t17-,18?,19+,20?,21?,22+,23?,24+,25+,28-,29-,30-,31+/m1/s1
InChIKeyHHOWMIFUAGDRAV-RNRJPIIBSA-N
XLogP4.34
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.82
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The IUPAC name of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (CID 58469977) is (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.
What is the SMILES notation for (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The canonical SMILES for (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is C[C@@H]1CC([C@@H](C(C)(C)O)S(C)(=O)=O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.
What is the InChIKey of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The InChIKey is HHOWMIFUAGDRAV-RNRJPIIBSA-N. The full InChI is InChI=1S/C31H52O6S/c1-17-15-18(25(27(4,5)34)38(8,35)36)37-23-22(17)28(6)13-14-31-16-30(31)12-11-21(32)26(2,3)19(30)9-10-20(31)29(28,7)24(23)33/h17-25,32-34H,9-16H2,1-8H3/t17-,18?,19+,20?,21?,22+,23?,24+,25+,28-,29-,30-,31+/m1/s1.
What are the key properties of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol has a molecular weight of 552.82 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is sourced from PubChem (CID 58469977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).