(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

C32H52O8 — CID 10415488

IUPAC(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCC1OC(=O)C(C)C(O)CC(O)CCCC(O)CC(O)CC(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C1C
InChIInChI=1S/C32H52O8/c1-5-31-22(2)15-12-10-8-6-7-9-11-13-18-28(36)23(3)29(37)21-27(35)19-25(33)16-14-17-26(34)20-30(38)24(4)32(39)40-31/h6-13,15,18,22-31,33-38H,5,14,16-17,19-21H2,1-4H3/b7-6+,10-8+,11-9+,15-12+,18-13+
InChIKeyLFAOELCAMFCKNU-VYZGRHQBSA-N
MW564.76 g/mol
LogP3.52
Rot. Bonds1

About (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (PubChem CID 10415488) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

Molecular Properties

Compound Name(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
PubChem CID10415488
Molecular FormulaC32H52O8
Molecular Weight564.76 g/mol
Exact Mass564.37
IUPAC Name(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCC1OC(=O)C(C)C(O)CC(O)CCCC(O)CC(O)CC(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C1C
InChIInChI=1S/C32H52O8/c1-5-31-22(2)15-12-10-8-6-7-9-11-13-18-28(36)23(3)29(37)21-27(35)19-25(33)16-14-17-26(34)20-30(38)24(4)32(39)40-31/h6-13,15,18,22-31,33-38H,5,14,16-17,19-21H2,1-4H3/b7-6+,10-8+,11-9+,15-12+,18-13+
InChIKeyLFAOELCAMFCKNU-VYZGRHQBSA-N
XLogP3.52
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The IUPAC name of (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (CID 10415488) is (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.
What is the SMILES notation for (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The canonical SMILES for (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is CCC1OC(=O)C(C)C(O)CC(O)CCCC(O)CC(O)CC(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C1C.
What is the InChIKey of (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The InChIKey is LFAOELCAMFCKNU-VYZGRHQBSA-N. The full InChI is InChI=1S/C32H52O8/c1-5-31-22(2)15-12-10-8-6-7-9-11-13-18-28(36)23(3)29(37)21-27(35)19-25(33)16-14-17-26(34)20-30(38)24(4)32(39)40-31/h6-13,15,18,22-31,33-38H,5,14,16-17,19-21H2,1-4H3/b7-6+,10-8+,11-9+,15-12+,18-13+.
What are the key properties of (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one has a molecular weight of 564.76 g/mol, XLogP of 3.52, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is sourced from PubChem (CID 10415488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).