(1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one

C28H44O4 — CID 138963629

IUPAC(1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C(=O)[C@@]12O
InChIInChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-9-10-22-25(20,5)13-12-21-23-27(32-23)15-19(29)11-14-26(27,6)24(30)28(21,22)31/h7-8,16-23,29,31H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21+,22+,23-,25+,26+,27-,28+/m0/s1
InChIKeyBHDMCKRBTNLIGX-RJLSYHOWSA-N
MW444.66 g/mol
LogP4.92
Rot. Bonds4

About (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one

(1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one (PubChem CID 138963629) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one.

Molecular Properties

Compound Name(1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one
PubChem CID138963629
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name(1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C(=O)[C@@]12O
InChIInChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-9-10-22-25(20,5)13-12-21-23-27(32-23)15-19(29)11-14-26(27,6)24(30)28(21,22)31/h7-8,16-23,29,31H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21+,22+,23-,25+,26+,27-,28+/m0/s1
InChIKeyBHDMCKRBTNLIGX-RJLSYHOWSA-N
XLogP4.92
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.92
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 (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one?
The IUPAC name of (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one (CID 138963629) is (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one.
What is the SMILES notation for (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one?
The canonical SMILES for (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C(=O)[C@@]12O.
What is the InChIKey of (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one?
The InChIKey is BHDMCKRBTNLIGX-RJLSYHOWSA-N. The full InChI is InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-9-10-22-25(20,5)13-12-21-23-27(32-23)15-19(29)11-14-26(27,6)24(30)28(21,22)31/h7-8,16-23,29,31H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21+,22+,23-,25+,26+,27-,28+/m0/s1.
What are the key properties of (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one?
(1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one has a molecular weight of 444.66 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.02,4.04,9.012,16]octadecan-10-one is sourced from PubChem (CID 138963629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).