(1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one

C29H48O4 — CID 50901039

IUPAC(1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2O1
InChIInChI=1S/C29H48O4/c1-24(2)19-10-14-28(7)20(26(19,5)13-11-21(24)30)9-8-18-23-29(32,17-16-27(18,28)6)15-12-22(33-23)25(3,4)31/h18-20,22-23,31-32H,8-17H2,1-7H3/t18-,19-,20-,22+,23-,26+,27-,28-,29-/m1/s1
InChIKeyNNNRTJSRGAXLIH-MTSNUVQISA-N
MW460.70 g/mol
LogP5.67
Rot. Bonds1

About (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one

(1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one (PubChem CID 50901039) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one.

Molecular Properties

Compound Name(1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one
PubChem CID50901039
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name(1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2O1
InChIInChI=1S/C29H48O4/c1-24(2)19-10-14-28(7)20(26(19,5)13-11-21(24)30)9-8-18-23-29(32,17-16-27(18,28)6)15-12-22(33-23)25(3,4)31/h18-20,22-23,31-32H,8-17H2,1-7H3/t18-,19-,20-,22+,23-,26+,27-,28-,29-/m1/s1
InChIKeyNNNRTJSRGAXLIH-MTSNUVQISA-N
XLogP5.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one?
The IUPAC name of (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one (CID 50901039) is (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one.
What is the SMILES notation for (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one?
The canonical SMILES for (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one is CC(C)(O)[C@@H]1CC[C@@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2O1.
What is the InChIKey of (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one?
The InChIKey is NNNRTJSRGAXLIH-MTSNUVQISA-N. The full InChI is InChI=1S/C29H48O4/c1-24(2)19-10-14-28(7)20(26(19,5)13-11-21(24)30)9-8-18-23-29(32,17-16-27(18,28)6)15-12-22(33-23)25(3,4)31/h18-20,22-23,31-32H,8-17H2,1-7H3/t18-,19-,20-,22+,23-,26+,27-,28-,29-/m1/s1.
What are the key properties of (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one?
(1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one has a molecular weight of 460.70 g/mol, XLogP of 5.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8S,10R,11S,14R,15R,20S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one is sourced from PubChem (CID 50901039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).