(2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol

C32H54O5 — CID 44588906

IUPAC(2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol
SMILESC=C/C=C\[C@H](C)[C@@H]1OC/C=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C32H54O5/c1-8-9-13-25(5)32-27(7)29(34)18-15-22(2)20-26(6)31(36)24(4)16-17-28(33)21-30(35)23(3)14-11-10-12-19-37-32/h8-14,16-17,22-36H,1,15,18-21H2,2-7H3/b12-10-,13-9-,14-11+,17-16-/t22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1
InChIKeyNRHVUOWILUSQEU-AGSHSIGGSA-N
MW518.78 g/mol
LogP5.62
Rot. Bonds3

About (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol

(2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol (PubChem CID 44588906) has the molecular formula C32H54O5 and a molecular weight of 518.78 g/mol. Its IUPAC name is (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol.

Molecular Properties

Compound Name(2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol
PubChem CID44588906
Molecular FormulaC32H54O5
Molecular Weight518.78 g/mol
Exact Mass518.40
IUPAC Name(2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol
SMILESC=C/C=C\[C@H](C)[C@@H]1OC/C=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C32H54O5/c1-8-9-13-25(5)32-27(7)29(34)18-15-22(2)20-26(6)31(36)24(4)16-17-28(33)21-30(35)23(3)14-11-10-12-19-37-32/h8-14,16-17,22-36H,1,15,18-21H2,2-7H3/b12-10-,13-9-,14-11+,17-16-/t22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1
InChIKeyNRHVUOWILUSQEU-AGSHSIGGSA-N
XLogP5.62
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol?
The IUPAC name of (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol (CID 44588906) is (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol.
What is the SMILES notation for (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol?
The canonical SMILES for (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol is C=C/C=C\[C@H](C)[C@@H]1OC/C=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C.
What is the InChIKey of (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol?
The InChIKey is NRHVUOWILUSQEU-AGSHSIGGSA-N. The full InChI is InChI=1S/C32H54O5/c1-8-9-13-25(5)32-27(7)29(34)18-15-22(2)20-26(6)31(36)24(4)16-17-28(33)21-30(35)23(3)14-11-10-12-19-37-32/h8-14,16-17,22-36H,1,15,18-21H2,2-7H3/b12-10-,13-9-,14-11+,17-16-/t22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1.
What are the key properties of (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol?
(2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol has a molecular weight of 518.78 g/mol, XLogP of 5.62, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17S,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-3,7,9,11,17-pentamethyl-1-oxacyclodocosa-12,18,20-triene-4,10,14,16-tetrol is sourced from PubChem (CID 44588906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).