(1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol

C26H42O4 — CID 16748941

IUPAC(1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol
SMILESCCC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4C[C@@H](OC)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H]1C
InChIInChI=1S/C26H42O4/c1-6-9-25(27)15(2)26(28)21(30-25)13-19-17-12-20(29-5)24-14-16(24)7-10-22(24,3)18(17)8-11-23(19,26)4/h15-21,27-28H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20-,21+,22-,23+,24+,25-,26-/m1/s1
InChIKeyQNUALCAWLWRNLQ-SPJAZKLJSA-N
MW418.62 g/mol
LogP4.52
Rot. Bonds3

About (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol

(1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol (PubChem CID 16748941) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol.

Molecular Properties

Compound Name(1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol
PubChem CID16748941
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol
SMILESCCC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4C[C@@H](OC)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H]1C
InChIInChI=1S/C26H42O4/c1-6-9-25(27)15(2)26(28)21(30-25)13-19-17-12-20(29-5)24-14-16(24)7-10-22(24,3)18(17)8-11-23(19,26)4/h15-21,27-28H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20-,21+,22-,23+,24+,25-,26-/m1/s1
InChIKeyQNUALCAWLWRNLQ-SPJAZKLJSA-N
XLogP4.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol?
The IUPAC name of (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol (CID 16748941) is (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol.
What is the SMILES notation for (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol?
The canonical SMILES for (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol is CCC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4C[C@@H](OC)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H]1C.
What is the InChIKey of (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol?
The InChIKey is QNUALCAWLWRNLQ-SPJAZKLJSA-N. The full InChI is InChI=1S/C26H42O4/c1-6-9-25(27)15(2)26(28)21(30-25)13-19-17-12-20(29-5)24-14-16(24)7-10-22(24,3)18(17)8-11-23(19,26)4/h15-21,27-28H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20-,21+,22-,23+,24+,25-,26-/m1/s1.
What are the key properties of (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol?
(1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol has a molecular weight of 418.62 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6R,7S,8S,9S,12S,13R,16R,18R,19R)-19-methoxy-7,9,13-trimethyl-6-propyl-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,8-diol is sourced from PubChem (CID 16748941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).