1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one

C29H46O9 — CID 59749823

IUPAC1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@@H]2O[C@@H]3C[C@@H]4O[C@H]5C(OC6(CCCO6)[C@@H](C)[C@@H]5C)[C@@H](O)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O1
InChIInChI=1S/C29H46O9/c1-14-9-19-21(34-23-13-32-24(11-15(2)30)35-20(23)10-14)12-22-26(36-19)17(4)25(31)28-27(37-22)16(3)18(5)29(38-28)7-6-8-33-29/h14,16-28,31H,6-13H2,1-5H3/t14-,16+,17+,18+,19+,20-,21-,22+,23+,24-,25+,26-,27-,28?,29?/m1/s1
InChIKeyTXNCZXMMYXZIKY-PQMARTTASA-N
MW538.68 g/mol
LogP2.99
Rot. Bonds2

About 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one

1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one (PubChem CID 59749823) has the molecular formula C29H46O9 and a molecular weight of 538.68 g/mol. Its IUPAC name is 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one
PubChem CID59749823
Molecular FormulaC29H46O9
Molecular Weight538.68 g/mol
Exact Mass538.31
IUPAC Name1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@@H]2O[C@@H]3C[C@@H]4O[C@H]5C(OC6(CCCO6)[C@@H](C)[C@@H]5C)[C@@H](O)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O1
InChIInChI=1S/C29H46O9/c1-14-9-19-21(34-23-13-32-24(11-15(2)30)35-20(23)10-14)12-22-26(36-19)17(4)25(31)28-27(37-22)16(3)18(5)29(38-28)7-6-8-33-29/h14,16-28,31H,6-13H2,1-5H3/t14-,16+,17+,18+,19+,20-,21-,22+,23+,24-,25+,26-,27-,28?,29?/m1/s1
InChIKeyTXNCZXMMYXZIKY-PQMARTTASA-N
XLogP2.99
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one?
The IUPAC name of 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one (CID 59749823) is 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one?
The canonical SMILES for 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one is CC(=O)C[C@@H]1OC[C@@H]2O[C@@H]3C[C@@H]4O[C@H]5C(OC6(CCCO6)[C@@H](C)[C@@H]5C)[C@@H](O)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O1.
What is the InChIKey of 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one?
The InChIKey is TXNCZXMMYXZIKY-PQMARTTASA-N. The full InChI is InChI=1S/C29H46O9/c1-14-9-19-21(34-23-13-32-24(11-15(2)30)35-20(23)10-14)12-22-26(36-19)17(4)25(31)28-27(37-22)16(3)18(5)29(38-28)7-6-8-33-29/h14,16-28,31H,6-13H2,1-5H3/t14-,16+,17+,18+,19+,20-,21-,22+,23+,24-,25+,26-,27-,28?,29?/m1/s1.
What are the key properties of 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one?
1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one has a molecular weight of 538.68 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,5R,6S,7S,11S,12S,13R,15S,17R,19R,21R,24S)-11-hydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]propan-2-one is sourced from PubChem (CID 59749823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).