(1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol

C30H48O6 — CID 14376709

IUPAC(1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol
SMILESC[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)[C@H](O)[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O
InChIInChI=1S/C30H48O6/c1-15-12-16-23(25(4,5)34)36-30(35-16)13-27(7)22-19(33)18(32)21-24(2,3)17(31)8-9-28(21)14-29(22,28)11-10-26(27,6)20(15)30/h15-23,31-34H,8-14H2,1-7H3/t15-,16-,17+,18+,19+,20-,21+,22+,23+,26-,27+,28-,29+,30-/m1/s1
InChIKeyIZLOVIRIHSPYRC-SRSYERAPSA-N
MW504.71 g/mol
LogP3.63
Rot. Bonds1

About (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol

(1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol (PubChem CID 14376709) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol.

Molecular Properties

Compound Name(1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol
PubChem CID14376709
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name(1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol
SMILESC[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)[C@H](O)[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O
InChIInChI=1S/C30H48O6/c1-15-12-16-23(25(4,5)34)36-30(35-16)13-27(7)22-19(33)18(32)21-24(2,3)17(31)8-9-28(21)14-29(22,28)11-10-26(27,6)20(15)30/h15-23,31-34H,8-14H2,1-7H3/t15-,16-,17+,18+,19+,20-,21+,22+,23+,26-,27+,28-,29+,30-/m1/s1
InChIKeyIZLOVIRIHSPYRC-SRSYERAPSA-N
XLogP3.63
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol with MolForge

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Related Compounds

2-[[(1R,3S,19R,21R)-5-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 46397475
(2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-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 11944599
(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,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
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
(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
(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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol
CID 162978630
(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
(1S,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 59576676
(1R,3R,6R,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 99639243

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol?
The IUPAC name of (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol (CID 14376709) is (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol.
What is the SMILES notation for (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol?
The canonical SMILES for (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol is C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)[C@H](O)[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O.
What is the InChIKey of (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol?
The InChIKey is IZLOVIRIHSPYRC-SRSYERAPSA-N. The full InChI is InChI=1S/C30H48O6/c1-15-12-16-23(25(4,5)34)36-30(35-16)13-27(7)22-19(33)18(32)21-24(2,3)17(31)8-9-28(21)14-29(22,28)11-10-26(27,6)20(15)30/h15-23,31-34H,8-14H2,1-7H3/t15-,16-,17+,18+,19+,20-,21+,22+,23+,26-,27+,28-,29+,30-/m1/s1.
What are the key properties of (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol?
(1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol has a molecular weight of 504.71 g/mol, XLogP of 3.63, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol is sourced from PubChem (CID 14376709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).