(1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione

C23H34O7 — CID 11015361

IUPAC(1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione
SMILESCOCCOCO[C@@H]1C[C@H]2[C@@H](O)C[C@H](C)[C@H]3CC(=O)[C@H]4C(=O)O[C@H]5C[C@H]1[C@@H]([C@@H]45)[C@@]32C
InChIInChI=1S/C23H34O7/c1-11-6-15(24)14-9-17(29-10-28-5-4-27-3)12-7-18-20-19(22(26)30-18)16(25)8-13(11)23(14,2)21(12)20/h11-15,17-21,24H,4-10H2,1-3H3/t11-,12+,13+,14-,15-,17+,18-,19+,20+,21-,23-/m0/s1
InChIKeyNLQGXCJOCAZKFL-DQJKKVSMSA-N
MW422.52 g/mol
LogP1.80
Rot. Bonds6

About (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione

(1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione (PubChem CID 11015361) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione.

Molecular Properties

Compound Name(1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione
PubChem CID11015361
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name(1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione
SMILESCOCCOCO[C@@H]1C[C@H]2[C@@H](O)C[C@H](C)[C@H]3CC(=O)[C@H]4C(=O)O[C@H]5C[C@H]1[C@@H]([C@@H]45)[C@@]32C
InChIInChI=1S/C23H34O7/c1-11-6-15(24)14-9-17(29-10-28-5-4-27-3)12-7-18-20-19(22(26)30-18)16(25)8-13(11)23(14,2)21(12)20/h11-15,17-21,24H,4-10H2,1-3H3/t11-,12+,13+,14-,15-,17+,18-,19+,20+,21-,23-/m0/s1
InChIKeyNLQGXCJOCAZKFL-DQJKKVSMSA-N
XLogP1.80
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione?
The IUPAC name of (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione (CID 11015361) is (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione.
What is the SMILES notation for (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione?
The canonical SMILES for (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione is COCCOCO[C@@H]1C[C@H]2[C@@H](O)C[C@H](C)[C@H]3CC(=O)[C@H]4C(=O)O[C@H]5C[C@H]1[C@@H]([C@@H]45)[C@@]32C.
What is the InChIKey of (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione?
The InChIKey is NLQGXCJOCAZKFL-DQJKKVSMSA-N. The full InChI is InChI=1S/C23H34O7/c1-11-6-15(24)14-9-17(29-10-28-5-4-27-3)12-7-18-20-19(22(26)30-18)16(25)8-13(11)23(14,2)21(12)20/h11-15,17-21,24H,4-10H2,1-3H3/t11-,12+,13+,14-,15-,17+,18-,19+,20+,21-,23-/m0/s1.
What are the key properties of (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione?
(1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione has a molecular weight of 422.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,7R,9R,10S,12S,13R,14R,15S,16S)-10-hydroxy-7-(2-methoxyethoxymethoxy)-12,14-dimethyl-3-oxapentacyclo[11.3.2.04,16.06,15.09,14]octadecane-2,17-dione is sourced from PubChem (CID 11015361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).