(4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione

C33H48O8 — CID 156580880

IUPAC(4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione
SMILESCCC[C@]1(O)C[C@H](O)[C@@H](C)[C@H]([C@H](C)[C@@H]2C/C=C/C=C/[C@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@@H](O)/C(C)=C/CC(=O)O2)O1
InChIInChI=1S/C33H48O8/c1-7-18-33(39)20-28(36)24(5)32(41-33)25(6)29-15-10-8-9-14-26(34)31(38)23(4)13-11-12-21(2)19-27(35)22(3)16-17-30(37)40-29/h8-14,16,19,24-29,32,34-36,39H,7,15,17-18,20H2,1-6H3/b10-8+,12-11+,14-9+,21-19+,22-16+,23-13+/t24-,25-,26+,27-,28+,29+,32-,33-/m1/s1
InChIKeyVBMHBEBBOYSDHS-UCXQCCCXSA-N
MW572.74 g/mol
LogP4.40
Rot. Bonds4

About (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione

(4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione (PubChem CID 156580880) has the molecular formula C33H48O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione.

Molecular Properties

Compound Name(4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione
PubChem CID156580880
Molecular FormulaC33H48O8
Molecular Weight572.74 g/mol
Exact Mass572.33
IUPAC Name(4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione
SMILESCCC[C@]1(O)C[C@H](O)[C@@H](C)[C@H]([C@H](C)[C@@H]2C/C=C/C=C/[C@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@@H](O)/C(C)=C/CC(=O)O2)O1
InChIInChI=1S/C33H48O8/c1-7-18-33(39)20-28(36)24(5)32(41-33)25(6)29-15-10-8-9-14-26(34)31(38)23(4)13-11-12-21(2)19-27(35)22(3)16-17-30(37)40-29/h8-14,16,19,24-29,32,34-36,39H,7,15,17-18,20H2,1-6H3/b10-8+,12-11+,14-9+,21-19+,22-16+,23-13+/t24-,25-,26+,27-,28+,29+,32-,33-/m1/s1
InChIKeyVBMHBEBBOYSDHS-UCXQCCCXSA-N
XLogP4.40
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione?
The IUPAC name of (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione (CID 156580880) is (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione.
What is the SMILES notation for (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione?
The canonical SMILES for (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione is CCC[C@]1(O)C[C@H](O)[C@@H](C)[C@H]([C@H](C)[C@@H]2C/C=C/C=C/[C@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@@H](O)/C(C)=C/CC(=O)O2)O1.
What is the InChIKey of (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione?
The InChIKey is VBMHBEBBOYSDHS-UCXQCCCXSA-N. The full InChI is InChI=1S/C33H48O8/c1-7-18-33(39)20-28(36)24(5)32(41-33)25(6)29-15-10-8-9-14-26(34)31(38)23(4)13-11-12-21(2)19-27(35)22(3)16-17-30(37)40-29/h8-14,16,19,24-29,32,34-36,39H,7,15,17-18,20H2,1-6H3/b10-8+,12-11+,14-9+,21-19+,22-16+,23-13+/t24-,25-,26+,27-,28+,29+,32-,33-/m1/s1.
What are the key properties of (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione?
(4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione has a molecular weight of 572.74 g/mol, XLogP of 4.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(1R)-1-[(2R,3R,4S,6R)-4,6-dihydroxy-3-methyl-6-propyloxan-2-yl]ethyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione is sourced from PubChem (CID 156580880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).