(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

C28H40O8 — CID 171358041

IUPAC(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILESC[C@H]1C(=O)OC([C@@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)[C@@H]1C
InChIInChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21?,22+,23-,25+,26+,27-,28-/m1/s1
InChIKeyPHBPDHFIJFLEGD-WQBNHZDUSA-N
MW504.62 g/mol
LogP1.37
Rot. Bonds3

About (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (PubChem CID 171358041) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID171358041
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILESC[C@H]1C(=O)OC([C@@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)[C@@H]1C
InChIInChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21?,22+,23-,25+,26+,27-,28-/m1/s1
InChIKeyPHBPDHFIJFLEGD-WQBNHZDUSA-N
XLogP1.37
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The IUPAC name of (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (CID 171358041) is (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.
What is the SMILES notation for (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The canonical SMILES for (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is C[C@H]1C(=O)OC([C@@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)[C@@H]1C.
What is the InChIKey of (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The InChIKey is PHBPDHFIJFLEGD-WQBNHZDUSA-N. The full InChI is InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21?,22+,23-,25+,26+,27-,28-/m1/s1.
What are the key properties of (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one has a molecular weight of 504.62 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is sourced from PubChem (CID 171358041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).