(4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one

C22H31NO5 — CID 58453146

IUPAC(4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESCCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@H](C)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C22H31NO5/c1-5-23-17-11-16-7-6-8-18(24)21(26)14(3)10-9-13(2)15(4)28-22(27)20(16)19(25)12-17/h6-7,9-15,18,21,23-26H,5,8H2,1-4H3/b7-6+,10-9-/t13-,14-,15+,18+,21-/m1/s1
InChIKeyYEHMHWWSDWCHIS-YDNCUAJWSA-N
MW389.49 g/mol
LogP3.34
Rot. Bonds2

About (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one

(4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (PubChem CID 58453146) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
PubChem CID58453146
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESCCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@H](C)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C22H31NO5/c1-5-23-17-11-16-7-6-8-18(24)21(26)14(3)10-9-13(2)15(4)28-22(27)20(16)19(25)12-17/h6-7,9-15,18,21,23-26H,5,8H2,1-4H3/b7-6+,10-9-/t13-,14-,15+,18+,21-/m1/s1
InChIKeyYEHMHWWSDWCHIS-YDNCUAJWSA-N
XLogP3.34
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The IUPAC name of (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (CID 58453146) is (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.
What is the SMILES notation for (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The canonical SMILES for (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@H](C)/C=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The InChIKey is YEHMHWWSDWCHIS-YDNCUAJWSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-23-17-11-16-7-6-8-18(24)21(26)14(3)10-9-13(2)15(4)28-22(27)20(16)19(25)12-17/h6-7,9-15,18,21,23-26H,5,8H2,1-4H3/b7-6+,10-9-/t13-,14-,15+,18+,21-/m1/s1.
What are the key properties of (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
(4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one has a molecular weight of 389.49 g/mol, XLogP of 3.34, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is sourced from PubChem (CID 58453146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).