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

C52H70O10 — CID 160773219

IUPACethyl 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
SMILESCCOC(=O)C#C[C@]1(O)[C@H]2CC2C2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@@]1(O)[C@@H]1C[C@H]31.CCOC(=O)C#C[C@]1(O)[C@H]2CC2C2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]1C[C@H]31
InChIInChI=1S/C26H36O5.C26H34O5/c2*1-4-31-20(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;15-19,21-22,29-30H,4-6,8-9,11-13H2,1-3H3/t14-,15-,16?,17?,18+,19-,21?,22?,23+,24-,25-,26+;15-,16?,17?,18+,19-,21?,22?,23+,24-,25-,26+/m00/s1
InChIKeyRZPDYBHMGSPFOU-XKZFSCENSA-N
MW855.12 g/mol
LogP5.24
Rot. Bonds2

About 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

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 (PubChem CID 160773219) has the molecular formula C52H70O10 and a molecular weight of 855.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID160773219
Molecular FormulaC52H70O10
Molecular Weight855.12 g/mol
Exact Mass854.50
IUPAC Nameethyl 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
SMILESCCOC(=O)C#C[C@]1(O)[C@H]2CC2C2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@@]1(O)[C@@H]1C[C@H]31.CCOC(=O)C#C[C@]1(O)[C@H]2CC2C2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]1C[C@H]31
InChIInChI=1S/C26H36O5.C26H34O5/c2*1-4-31-20(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;15-19,21-22,29-30H,4-6,8-9,11-13H2,1-3H3/t14-,15-,16?,17?,18+,19-,21?,22?,23+,24-,25-,26+;15-,16?,17?,18+,19-,21?,22?,23+,24-,25-,26+/m00/s1
InChIKeyRZPDYBHMGSPFOU-XKZFSCENSA-N
XLogP5.24
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.12
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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,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
(5R,10R,14S)-5-hydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',7-dione
CID 15986037
(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
(1R,2R,4R,5R,7S,10R,11S,14S,16S,18S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 134832488
(14S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 71120031
(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
(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
CID 70830592
CID 70830592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C#C[C@]1(O)[C@H]2CC2C2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@@]1(O)[C@@H]1C[C@H]31.CCOC(=O)C#C[C@]1(O)[C@H]2CC2C2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]1C[C@H]31.
What is the InChIKey of 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?
The InChIKey is RZPDYBHMGSPFOU-XKZFSCENSA-N. The full InChI is InChI=1S/C26H36O5.C26H34O5/c2*1-4-31-20(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;15-19,21-22,29-30H,4-6,8-9,11-13H2,1-3H3/t14-,15-,16?,17?,18+,19-,21?,22?,23+,24-,25-,26+;15-,16?,17?,18+,19-,21?,22?,23+,24-,25-,26+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 855.12 g/mol, XLogP of 5.24, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160773219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).