(1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

C35H50O7 — CID 88973817

IUPAC(1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2/C=C/[C@@H]1C
InChIInChI=1S/C35H50O7/c1-7-28(37)25(5)33-29(39-33)20-22(2)12-11-13-23(3)32-24(4)16-17-30-35(6,19-18-27(36)21-31(38)41-32)42-34(40-30)26-14-9-8-10-15-26/h8-17,22,24-25,27-30,32-34,36-37H,7,18-21H2,1-6H3/b12-11+,17-16+,23-13+/t22-,24+,25-,27-,28+,29-,30+,32-,33-,34+,35-/m1/s1
InChIKeyBOIHVSQLOGVRRS-ZIGWWRCMSA-N
MW582.78 g/mol
LogP6.21
Rot. Bonds9

About (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

(1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (PubChem CID 88973817) has the molecular formula C35H50O7 and a molecular weight of 582.78 g/mol. Its IUPAC name is (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.

Molecular Properties

Compound Name(1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
PubChem CID88973817
Molecular FormulaC35H50O7
Molecular Weight582.78 g/mol
Exact Mass582.36
IUPAC Name(1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2/C=C/[C@@H]1C
InChIInChI=1S/C35H50O7/c1-7-28(37)25(5)33-29(39-33)20-22(2)12-11-13-23(3)32-24(4)16-17-30-35(6,19-18-27(36)21-31(38)41-32)42-34(40-30)26-14-9-8-10-15-26/h8-17,22,24-25,27-30,32-34,36-37H,7,18-21H2,1-6H3/b12-11+,17-16+,23-13+/t22-,24+,25-,27-,28+,29-,30+,32-,33-,34+,35-/m1/s1
InChIKeyBOIHVSQLOGVRRS-ZIGWWRCMSA-N
XLogP6.21
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The IUPAC name of (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (CID 88973817) is (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.
What is the SMILES notation for (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The canonical SMILES for (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2/C=C/[C@@H]1C.
What is the InChIKey of (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The InChIKey is BOIHVSQLOGVRRS-ZIGWWRCMSA-N. The full InChI is InChI=1S/C35H50O7/c1-7-28(37)25(5)33-29(39-33)20-22(2)12-11-13-23(3)32-24(4)16-17-30-35(6,19-18-27(36)21-31(38)41-32)42-34(40-30)26-14-9-8-10-15-26/h8-17,22,24-25,27-30,32-34,36-37H,7,18-21H2,1-6H3/b12-11+,17-16+,23-13+/t22-,24+,25-,27-,28+,29-,30+,32-,33-,34+,35-/m1/s1.
What are the key properties of (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
(1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one has a molecular weight of 582.78 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,5S,9R,12R,14S)-9-hydroxy-5-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is sourced from PubChem (CID 88973817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).