1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone

C29H48O4 — CID 10434410

IUPAC1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone
SMILESCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@](C)(C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]13C)[C@@H]2CCCO
InChIInChI=1S/C29H48O4/c1-18(2)10-8-11-19(3)21-13-14-27(6)23-16-25-29(33-25,20(4)31)22(12-9-15-30)26(23,5)17-24(32)28(21,27)7/h10,19,21-25,30,32H,8-9,11-17H2,1-7H3/t19-,21-,22+,23-,24+,25-,26+,27+,28+,29+/m1/s1
InChIKeyDXYFXQLAQAPBFS-JJSILCOISA-N
MW460.70 g/mol
LogP5.70
Rot. Bonds8

About 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone

1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone (PubChem CID 10434410) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone
PubChem CID10434410
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone
SMILESCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@](C)(C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]13C)[C@@H]2CCCO
InChIInChI=1S/C29H48O4/c1-18(2)10-8-11-19(3)21-13-14-27(6)23-16-25-29(33-25,20(4)31)22(12-9-15-30)26(23,5)17-24(32)28(21,27)7/h10,19,21-25,30,32H,8-9,11-17H2,1-7H3/t19-,21-,22+,23-,24+,25-,26+,27+,28+,29+/m1/s1
InChIKeyDXYFXQLAQAPBFS-JJSILCOISA-N
XLogP5.70
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone?
The IUPAC name of 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone (CID 10434410) is 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone is CC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@](C)(C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]13C)[C@@H]2CCCO.
What is the InChIKey of 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone?
The InChIKey is DXYFXQLAQAPBFS-JJSILCOISA-N. The full InChI is InChI=1S/C29H48O4/c1-18(2)10-8-11-19(3)21-13-14-27(6)23-16-25-29(33-25,20(4)31)22(12-9-15-30)26(23,5)17-24(32)28(21,27)7/h10,19,21-25,30,32H,8-9,11-17H2,1-7H3/t19-,21-,22+,23-,24+,25-,26+,27+,28+,29+/m1/s1.
What are the key properties of 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone?
1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone has a molecular weight of 460.70 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5R,6R,7S,9R,10S,11S,13R)-7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone is sourced from PubChem (CID 10434410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).