(1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

C31H50O5 — CID 163809471

IUPAC(1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
SMILESCC1CC2O[C@]3(O[C@@H]2C(C)(C)O)C1[C@@]1(C)CC[C@@]24[C@H](C)[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O
InChIInChI=1S/C31H50O5/c1-16-15-18-23(26(5,6)34)36-31(35-18)22(16)27(7)13-14-30-17(2)29(30)12-11-21(32)25(3,4)19(29)9-10-20(30)28(27,8)24(31)33/h16-24,32-34H,9-15H2,1-8H3/t16?,17-,18?,19+,20+,21+,22?,23+,24-,27-,28-,29-,30+,31+/m1/s1
InChIKeyNLZHDMOJBFWNFC-UTHSHOQTSA-N
MW502.74 g/mol
LogP4.90
Rot. Bonds1

About (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

(1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol (PubChem CID 163809471) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
PubChem CID163809471
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name(1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
SMILESCC1CC2O[C@]3(O[C@@H]2C(C)(C)O)C1[C@@]1(C)CC[C@@]24[C@H](C)[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O
InChIInChI=1S/C31H50O5/c1-16-15-18-23(26(5,6)34)36-31(35-18)22(16)27(7)13-14-30-17(2)29(30)12-11-21(32)25(3,4)19(29)9-10-20(30)28(27,8)24(31)33/h16-24,32-34H,9-15H2,1-8H3/t16?,17-,18?,19+,20+,21+,22?,23+,24-,27-,28-,29-,30+,31+/m1/s1
InChIKeyNLZHDMOJBFWNFC-UTHSHOQTSA-N
XLogP4.90
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.74
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol with MolForge

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Related Compounds

(2R,3S,4R,9S,12R,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 91014733
(1S,3S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one
CID 146158566
(3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol
CID 143334182
(1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one
CID 163127215
(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-ene-2,9-diol
CID 10345326
(2S,3R,4S,5R)-2-[[(2R,3S,7R,9S,12R,14S,17R,18R,19R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 53467380
2-[[(1S,3S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 146158459
(2R,3S,4R,5S)-2-[[(1S,2S,3S,4S,7R,9S,12R,14S,17R,18S,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 163088555
3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 162855051
(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-4-yl]oxyoxane-3,4,5-triol
CID 5315880
(2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10556346
(1S,2R,3S,4R,7R,12R,14R,17R,18R,19R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-9,16-dione
CID 132918124

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?
The IUPAC name of (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol (CID 163809471) is (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol.
What is the SMILES notation for (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?
The canonical SMILES for (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol is CC1CC2O[C@]3(O[C@@H]2C(C)(C)O)C1[C@@]1(C)CC[C@@]24[C@H](C)[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O.
What is the InChIKey of (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?
The InChIKey is NLZHDMOJBFWNFC-UTHSHOQTSA-N. The full InChI is InChI=1S/C31H50O5/c1-16-15-18-23(26(5,6)34)36-31(35-18)22(16)27(7)13-14-30-17(2)29(30)12-11-21(32)25(3,4)19(29)9-10-20(30)28(27,8)24(31)33/h16-24,32-34H,9-15H2,1-8H3/t16?,17-,18?,19+,20+,21+,22?,23+,24-,27-,28-,29-,30+,31+/m1/s1.
What are the key properties of (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?
(1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol has a molecular weight of 502.74 g/mol, XLogP of 4.90, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol is sourced from PubChem (CID 163809471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).