(1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one

C27H44O3 — CID 10764409

IUPAC(1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-22,24,28H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,24+,25-,26-,27+/m1/s1
InChIKeyHUTIPXVCGHWMMK-SXYRFLAXSA-N
MW416.65 g/mol
LogP5.78
Rot. Bonds5

About (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one

(1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one (PubChem CID 10764409) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one.

Molecular Properties

Compound Name(1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one
PubChem CID10764409
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-22,24,28H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,24+,25-,26-,27+/m1/s1
InChIKeyHUTIPXVCGHWMMK-SXYRFLAXSA-N
XLogP5.78
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one?
The IUPAC name of (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one (CID 10764409) is (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one.
What is the SMILES notation for (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one?
The canonical SMILES for (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one?
The InChIKey is HUTIPXVCGHWMMK-SXYRFLAXSA-N. The full InChI is InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-22,24,28H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,24+,25-,26-,27+/m1/s1.
What are the key properties of (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one?
(1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one has a molecular weight of 416.65 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9R,11S,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-10-one is sourced from PubChem (CID 10764409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).