(1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one

C30H50O4 — CID 23281140

IUPAC(1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one
SMILESCC(O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]34C(=O)O[C@H](C[C@@]5(C)CCC(C)(C)C[C@H]53)[C@]24C)[C@@H]1CCCO
InChIInChI=1S/C30H50O4/c1-19(32)27(5)11-10-21-28(6,20(27)9-8-16-31)14-15-30-22-17-25(2,3)12-13-26(22,4)18-23(29(21,30)7)34-24(30)33/h19-23,31-32H,8-18H2,1-7H3/t19?,20-,21+,22-,23-,26-,27-,28+,29+,30+/m1/s1
InChIKeyBXSKJUFXDBYRTJ-YQMDNEKHSA-N
MW474.73 g/mol
LogP6.13
Rot. Bonds4

About (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one

(1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one (PubChem CID 23281140) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one.

Molecular Properties

Compound Name(1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one
PubChem CID23281140
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one
SMILESCC(O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]34C(=O)O[C@H](C[C@@]5(C)CCC(C)(C)C[C@H]53)[C@]24C)[C@@H]1CCCO
InChIInChI=1S/C30H50O4/c1-19(32)27(5)11-10-21-28(6,20(27)9-8-16-31)14-15-30-22-17-25(2,3)12-13-26(22,4)18-23(29(21,30)7)34-24(30)33/h19-23,31-32H,8-18H2,1-7H3/t19?,20-,21+,22-,23-,26-,27-,28+,29+,30+/m1/s1
InChIKeyBXSKJUFXDBYRTJ-YQMDNEKHSA-N
XLogP6.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one?
The IUPAC name of (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one (CID 23281140) is (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one.
What is the SMILES notation for (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one?
The canonical SMILES for (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one is CC(O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]34C(=O)O[C@H](C[C@@]5(C)CCC(C)(C)C[C@H]53)[C@]24C)[C@@H]1CCCO.
What is the InChIKey of (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one?
The InChIKey is BXSKJUFXDBYRTJ-YQMDNEKHSA-N. The full InChI is InChI=1S/C30H50O4/c1-19(32)27(5)11-10-21-28(6,20(27)9-8-16-31)14-15-30-22-17-25(2,3)12-13-26(22,4)18-23(29(21,30)7)34-24(30)33/h19-23,31-32H,8-18H2,1-7H3/t19?,20-,21+,22-,23-,26-,27-,28+,29+,30+/m1/s1.
What are the key properties of (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one?
(1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one has a molecular weight of 474.73 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one is sourced from PubChem (CID 23281140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).