(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol

C36H53NO2 — CID 155530406

IUPAC(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C36H53NO2/c1-31(2)16-11-17-36(8,39-31)24-14-18-35(7)29(24)26(38)20-28-33(5)21-23-22-12-9-10-13-25(22)37-30(23)32(3,4)27(33)15-19-34(28,35)6/h9-10,12-13,24,26-29,37-38H,11,14-21H2,1-8H3/t24-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1
InChIKeyFBQQLSMRGMQMEN-DSIMZGTGSA-N
MW531.83 g/mol
LogP8.58
Rot. Bonds1

About (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol

(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol (PubChem CID 155530406) has the molecular formula C36H53NO2 and a molecular weight of 531.83 g/mol. Its IUPAC name is (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol.

Molecular Properties

Compound Name(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol
PubChem CID155530406
Molecular FormulaC36H53NO2
Molecular Weight531.83 g/mol
Exact Mass531.41
IUPAC Name(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C36H53NO2/c1-31(2)16-11-17-36(8,39-31)24-14-18-35(7)29(24)26(38)20-28-33(5)21-23-22-12-9-10-13-25(22)37-30(23)32(3,4)27(33)15-19-34(28,35)6/h9-10,12-13,24,26-29,37-38H,11,14-21H2,1-8H3/t24-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1
InChIKeyFBQQLSMRGMQMEN-DSIMZGTGSA-N
XLogP8.58
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol?
The IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol (CID 155530406) is (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol.
What is the SMILES notation for (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol?
The canonical SMILES for (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@]23C)O1.
What is the InChIKey of (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol?
The InChIKey is FBQQLSMRGMQMEN-DSIMZGTGSA-N. The full InChI is InChI=1S/C36H53NO2/c1-31(2)16-11-17-36(8,39-31)24-14-18-35(7)29(24)26(38)20-28-33(5)21-23-22-12-9-10-13-25(22)37-30(23)32(3,4)27(33)15-19-34(28,35)6/h9-10,12-13,24,26-29,37-38H,11,14-21H2,1-8H3/t24-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1.
What are the key properties of (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol?
(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol has a molecular weight of 531.83 g/mol, XLogP of 8.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-4-ol is sourced from PubChem (CID 155530406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).