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

C22H29NO5 — CID 165097055

IUPAC(5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESC=C1/C=C\[C@@H](C)C(C)OC(=O)c2c(O)cc(NCC)cc2/C=C/C[C@H](O)[C@@H]1O
InChIInChI=1S/C22H29NO5/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/h6-7,9-13,15,18,21,23-26H,3,5,8H2,1-2,4H3/b7-6+,10-9-/t13-,15?,18+,21-/m1/s1
InChIKeyXRNFACIHNPHKSN-CMDFNROBSA-N
MW387.48 g/mol
LogP3.26
Rot. Bonds2

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

(5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (PubChem CID 165097055) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.

Molecular Properties

Compound Name(5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
PubChem CID165097055
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESC=C1/C=C\[C@@H](C)C(C)OC(=O)c2c(O)cc(NCC)cc2/C=C/C[C@H](O)[C@@H]1O
InChIInChI=1S/C22H29NO5/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/h6-7,9-13,15,18,21,23-26H,3,5,8H2,1-2,4H3/b7-6+,10-9-/t13-,15?,18+,21-/m1/s1
InChIKeyXRNFACIHNPHKSN-CMDFNROBSA-N
XLogP3.26
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6Z,12Z)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 166815257
(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
(4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 10238039
2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid
CID 143752264
(4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one
CID 143752242
(4R,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58305037
(6Z,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636332
(5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304385
(4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 126636669
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750253
(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636627
(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750273

Frequently Asked Questions

What is the IUPAC name of (5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The IUPAC name of (5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (CID 165097055) is (5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.
What is the SMILES notation for (5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The canonical SMILES for (5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is C=C1/C=C\[C@@H](C)C(C)OC(=O)c2c(O)cc(NCC)cc2/C=C/C[C@H](O)[C@@H]1O.
What is the InChIKey of (5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The InChIKey is XRNFACIHNPHKSN-CMDFNROBSA-N. The full InChI is InChI=1S/C22H29NO5/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/h6-7,9-13,15,18,21,23-26H,3,5,8H2,1-2,4H3/b7-6+,10-9-/t13-,15?,18+,21-/m1/s1.
What are the key properties of (5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
(5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one has a molecular weight of 387.48 g/mol, XLogP of 3.26, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is sourced from PubChem (CID 165097055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).