ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate

C26H36O5 — CID 75303625

IUPACethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate
SMILESCCOC(=O)C#CC1(O)C2CC2C2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C26H36O5/c1-4-31-20(28)7-10-25(29)19-12-16(19)22-21-15-11-18(15)26(30)13-14(27)5-8-23(26,2)17(21)6-9-24(22,25)3/h14-19,21-22,27,29-30H,4-6,8-9,11-13H2,1-3H3
InChIKeyNHJIUAKWEWFIRB-UHFFFAOYSA-N
MW428.57 g/mol
LogP2.51
Rot. Bonds1

About ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate

ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate (PubChem CID 75303625) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate
PubChem CID75303625
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Nameethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate
SMILESCCOC(=O)C#CC1(O)C2CC2C2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C26H36O5/c1-4-31-20(28)7-10-25(29)19-12-16(19)22-21-15-11-18(15)26(30)13-14(27)5-8-23(26,2)17(21)6-9-24(22,25)3/h14-19,21-22,27,29-30H,4-6,8-9,11-13H2,1-3H3
InChIKeyNHJIUAKWEWFIRB-UHFFFAOYSA-N
XLogP2.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2R,4R,5R,10R,14S,15S,16S,18S)-5,15-dihydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl]prop-2-ynoate;ethyl 3-[(2R,4R,5R,7S,10R,14S,15S,16S,18S)-5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl]prop-2-ynoate
CID 160773219
(1R,2R,4R,5R,7S,10R,11R,14S,15S,16S,18S,19R)-15-(3-hydroxyprop-1-ynyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 102601303
(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(hydroxymethyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 71033782
(5R,7S,10R,14S,15S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,2'-oxirane]-5,7-diol
CID 89023592
(5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate
CID 126763698
(2R,5R,7S,10R,14S,15S,19S)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 158483278
15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol
CID 123156655
(1R,2R,2'S,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',5,7-triol
CID 124582430
(1R,2R,4R,5R,7S,10R,11R,14S,15S,16S,18S,19R)-5,7-dihydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2'-one
CID 139025212
(2R,4R,5R,7S,10R,14S,15S,16S,18S)-10,14-dimethyl-15-(3-trimethylsilyloxypropyl)hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 59475670
CID 70830592
CID 70830592
(1R,2R,4S,5R,7S,10R,11S,14S,16S,18S,19S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 99564879

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate (CID 75303625) is ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate is CCOC(=O)C#CC1(O)C2CC2C2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC21C.
What is the InChIKey of ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate?
The InChIKey is NHJIUAKWEWFIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5/c1-4-31-20(28)7-10-25(29)19-12-16(19)22-21-15-11-18(15)26(30)13-14(27)5-8-23(26,2)17(21)6-9-24(22,25)3/h14-19,21-22,27,29-30H,4-6,8-9,11-13H2,1-3H3.
What are the key properties of ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate?
ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate has a molecular weight of 428.57 g/mol, XLogP of 2.51, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate is sourced from PubChem (CID 75303625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).