(1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one

C24H36O7 — CID 154720432

IUPAC(1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one
SMILESC=C1[C@@H]2CCC3C4(C)C(CCC5(C)C(=O)OC(O)C54)[C@H](OCOC)[C@]3(C2)[C@H]1OCOC
InChIInChI=1S/C24H36O7/c1-13-14-6-7-16-23(3)15(8-9-22(2)17(23)20(25)31-21(22)26)19(30-12-28-5)24(16,10-14)18(13)29-11-27-4/h14-20,25H,1,6-12H2,2-5H3/t14-,15?,16?,17?,18+,19+,20?,22?,23?,24+/m1/s1
InChIKeyDJRYIIFSBYQJJP-OSEWALJISA-N
MW436.55 g/mol
LogP2.86
Rot. Bonds6

About (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one

(1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one (PubChem CID 154720432) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one.

Molecular Properties

Compound Name(1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one
PubChem CID154720432
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name(1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one
SMILESC=C1[C@@H]2CCC3C4(C)C(CCC5(C)C(=O)OC(O)C54)[C@H](OCOC)[C@]3(C2)[C@H]1OCOC
InChIInChI=1S/C24H36O7/c1-13-14-6-7-16-23(3)15(8-9-22(2)17(23)20(25)31-21(22)26)19(30-12-28-5)24(16,10-14)18(13)29-11-27-4/h14-20,25H,1,6-12H2,2-5H3/t14-,15?,16?,17?,18+,19+,20?,22?,23?,24+/m1/s1
InChIKeyDJRYIIFSBYQJJP-OSEWALJISA-N
XLogP2.86
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one?
The IUPAC name of (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one (CID 154720432) is (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one.
What is the SMILES notation for (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one?
The canonical SMILES for (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one is C=C1[C@@H]2CCC3C4(C)C(CCC5(C)C(=O)OC(O)C54)[C@H](OCOC)[C@]3(C2)[C@H]1OCOC.
What is the InChIKey of (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one?
The InChIKey is DJRYIIFSBYQJJP-OSEWALJISA-N. The full InChI is InChI=1S/C24H36O7/c1-13-14-6-7-16-23(3)15(8-9-22(2)17(23)20(25)31-21(22)26)19(30-12-28-5)24(16,10-14)18(13)29-11-27-4/h14-20,25H,1,6-12H2,2-5H3/t14-,15?,16?,17?,18+,19+,20?,22?,23?,24+/m1/s1.
What are the key properties of (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one?
(1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one has a molecular weight of 436.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one is sourced from PubChem (CID 154720432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).