(1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

C28H38O7 — CID 164613425

IUPAC(1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
SMILESCC1C(=O)O[C@@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C[C@@H]1C
InChIInChI=1S/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)18-9-11-27(33)17-13-22-28(35-22)20(30)7-6-19(29)25(28,4)16(17)8-10-24(18,27)3/h6-7,9,14-17,20-22,30,32-33H,8,10-13H2,1-5H3/t14-,15?,16-,17+,20-,21+,22+,24+,25-,26+,27+,28+/m0/s1
InChIKeyMGBQKCOWFYDFSA-TVDIPGQQSA-N
MW486.61 g/mol
LogP2.47
Rot. Bonds2

About (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

(1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one (PubChem CID 164613425) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
PubChem CID164613425
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name(1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
SMILESCC1C(=O)O[C@@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C[C@@H]1C
InChIInChI=1S/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)18-9-11-27(33)17-13-22-28(35-22)20(30)7-6-19(29)25(28,4)16(17)8-10-24(18,27)3/h6-7,9,14-17,20-22,30,32-33H,8,10-13H2,1-5H3/t14-,15?,16-,17+,20-,21+,22+,24+,25-,26+,27+,28+/m0/s1
InChIKeyMGBQKCOWFYDFSA-TVDIPGQQSA-N
XLogP2.47
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?
The IUPAC name of (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one (CID 164613425) is (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one is CC1C(=O)O[C@@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C[C@@H]1C.
What is the InChIKey of (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?
The InChIKey is MGBQKCOWFYDFSA-TVDIPGQQSA-N. The full InChI is InChI=1S/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)18-9-11-27(33)17-13-22-28(35-22)20(30)7-6-19(29)25(28,4)16(17)8-10-24(18,27)3/h6-7,9,14-17,20-22,30,32-33H,8,10-13H2,1-5H3/t14-,15?,16-,17+,20-,21+,22+,24+,25-,26+,27+,28+/m0/s1.
What are the key properties of (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?
(1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one has a molecular weight of 486.61 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,9R,11R,12R,16R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one is sourced from PubChem (CID 164613425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).