(4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione

C21H32O7 — CID 139584439

IUPAC(4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione
SMILESCC[C@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C[C@@H](CO)C(=O)C[C@H]1OC2=O
InChIInChI=1S/C21H32O7/c1-4-13-17-8-15(23)12(10-22)7-16(24)19-11(2)9-21(3,28-19)6-5-14(18(13)25)20(26)27-17/h11-13,16-17,19,22,24-25H,4-10H2,1-3H3/t11-,12-,13+,16+,17+,19+,21-/m0/s1
InChIKeyRFAFYLCMVLAPHK-LGEFOPBBSA-N
MW396.48 g/mol
LogP2.05
Rot. Bonds2

About (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione

(4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione (PubChem CID 139584439) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione.

Molecular Properties

Compound Name(4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione
PubChem CID139584439
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione
SMILESCC[C@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C[C@@H](CO)C(=O)C[C@H]1OC2=O
InChIInChI=1S/C21H32O7/c1-4-13-17-8-15(23)12(10-22)7-16(24)19-11(2)9-21(3,28-19)6-5-14(18(13)25)20(26)27-17/h11-13,16-17,19,22,24-25H,4-10H2,1-3H3/t11-,12-,13+,16+,17+,19+,21-/m0/s1
InChIKeyRFAFYLCMVLAPHK-LGEFOPBBSA-N
XLogP2.05
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione?
The IUPAC name of (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione (CID 139584439) is (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione.
What is the SMILES notation for (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione?
The canonical SMILES for (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione is CC[C@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C[C@@H](CO)C(=O)C[C@H]1OC2=O.
What is the InChIKey of (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione?
The InChIKey is RFAFYLCMVLAPHK-LGEFOPBBSA-N. The full InChI is InChI=1S/C21H32O7/c1-4-13-17-8-15(23)12(10-22)7-16(24)19-11(2)9-21(3,28-19)6-5-14(18(13)25)20(26)27-17/h11-13,16-17,19,22,24-25H,4-10H2,1-3H3/t11-,12-,13+,16+,17+,19+,21-/m0/s1.
What are the key properties of (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione?
(4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione has a molecular weight of 396.48 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7R,8R,10S,13R,17R)-17-ethyl-8,16-dihydroxy-10-(hydroxymethyl)-4,6-dimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione is sourced from PubChem (CID 139584439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).