methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

C25H36O7 — CID 11080826

IUPACmethyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESC=C1C[C@]23C[C@@]1(OCOC)CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@@H](OCOC)C1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C25H36O7/c1-15-8-24-12-25(15,32-14-29-4)7-6-17(24)23-10-16(31-13-28-3)9-22(2,18(26)11-23)20(23)19(24)21(27)30-5/h16-17,19-20H,1,6-14H2,2-5H3/t16-,17+,19-,20-,22+,23-,24+,25+/m1/s1
InChIKeyLZSBHTPGJNGRQD-BRLYTSQHSA-N
MW448.56 g/mol
LogP3.26
Rot. Bonds7

About methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (PubChem CID 11080826) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
PubChem CID11080826
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Namemethyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESC=C1C[C@]23C[C@@]1(OCOC)CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@@H](OCOC)C1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C25H36O7/c1-15-8-24-12-25(15,32-14-29-4)7-6-17(24)23-10-16(31-13-28-3)9-22(2,18(26)11-23)20(23)19(24)21(27)30-5/h16-17,19-20H,1,6-14H2,2-5H3/t16-,17+,19-,20-,22+,23-,24+,25+/m1/s1
InChIKeyLZSBHTPGJNGRQD-BRLYTSQHSA-N
XLogP3.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
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'}

Analyze methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The IUPAC name of methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (CID 11080826) is methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is C=C1C[C@]23C[C@@]1(OCOC)CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@@H](OCOC)C1)[C@H]2[C@@H]3C(=O)OC.
What is the InChIKey of methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The InChIKey is LZSBHTPGJNGRQD-BRLYTSQHSA-N. The full InChI is InChI=1S/C25H36O7/c1-15-8-24-12-25(15,32-14-29-4)7-6-17(24)23-10-16(31-13-28-3)9-22(2,18(26)11-23)20(23)19(24)21(27)30-5/h16-17,19-20H,1,6-14H2,2-5H3/t16-,17+,19-,20-,22+,23-,24+,25+/m1/s1.
What are the key properties of methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,8S,9S,10S,11R,13S)-5,13-bis(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 11080826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).