(3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one

C27H42O5 — CID 118517753

IUPAC(3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
SMILESCC[C@H]1/C=C(/C)[C@@H](O)C/C=C/C=C(\CO)C(=O)O[C@H](C(C)C)C/C=C(C)/C=C(\C)[C@@H]1OC
InChIInChI=1S/C27H42O5/c1-8-22-16-20(5)24(29)12-10-9-11-23(17-28)27(30)32-25(18(2)3)14-13-19(4)15-21(6)26(22)31-7/h9-11,13,15-16,18,22,24-26,28-29H,8,12,14,17H2,1-7H3/b10-9+,19-13+,20-16-,21-15+,23-11+/t22-,24-,25-,26-/m0/s1
InChIKeyHBUKQXRPTRTCBI-RMFOZILTSA-N
MW446.63 g/mol
LogP5.06
Rot. Bonds4

About (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one

(3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one (PubChem CID 118517753) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one.

Molecular Properties

Compound Name(3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
PubChem CID118517753
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
SMILESCC[C@H]1/C=C(/C)[C@@H](O)C/C=C/C=C(\CO)C(=O)O[C@H](C(C)C)C/C=C(C)/C=C(\C)[C@@H]1OC
InChIInChI=1S/C27H42O5/c1-8-22-16-20(5)24(29)12-10-9-11-23(17-28)27(30)32-25(18(2)3)14-13-19(4)15-21(6)26(22)31-7/h9-11,13,15-16,18,22,24-26,28-29H,8,12,14,17H2,1-7H3/b10-9+,19-13+,20-16-,21-15+,23-11+/t22-,24-,25-,26-/m0/s1
InChIKeyHBUKQXRPTRTCBI-RMFOZILTSA-N
XLogP5.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The IUPAC name of (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one (CID 118517753) is (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one.
What is the SMILES notation for (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The canonical SMILES for (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one is CC[C@H]1/C=C(/C)[C@@H](O)C/C=C/C=C(\CO)C(=O)O[C@H](C(C)C)C/C=C(C)/C=C(\C)[C@@H]1OC.
What is the InChIKey of (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The InChIKey is HBUKQXRPTRTCBI-RMFOZILTSA-N. The full InChI is InChI=1S/C27H42O5/c1-8-22-16-20(5)24(29)12-10-9-11-23(17-28)27(30)32-25(18(2)3)14-13-19(4)15-21(6)26(22)31-7/h9-11,13,15-16,18,22,24-26,28-29H,8,12,14,17H2,1-7H3/b10-9+,19-13+,20-16-,21-15+,23-11+/t22-,24-,25-,26-/m0/s1.
What are the key properties of (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
(3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one has a molecular weight of 446.63 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8S,9Z,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one is sourced from PubChem (CID 118517753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).