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

C33H54O8 — CID 11757909

IUPAC(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCCC1OC(=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/C33H54O8/c1-5-15-32-23(2)16-12-10-8-6-7-9-11-13-19-29(37)24(3)30(38)22-28(36)20-26(34)17-14-18-27(35)21-31(39)25(4)33(40)41-32/h6-13,16,19,23-32,34-39H,5,14-15,17-18,20-22H2,1-4H3/b7-6+,10-8+,11-9+,16-12+,19-13+
InChIKeyBKVVCDHXZMHTDM-DFYSNELUSA-N
MW578.79 g/mol
LogP3.91
Rot. Bonds2

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

(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (PubChem CID 11757909) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

Molecular Properties

Compound Name(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
PubChem CID11757909
Molecular FormulaC33H54O8
Molecular Weight578.79 g/mol
Exact Mass578.38
IUPAC Name(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCCC1OC(=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/C33H54O8/c1-5-15-32-23(2)16-12-10-8-6-7-9-11-13-19-29(37)24(3)30(38)22-28(36)20-26(34)17-14-18-27(35)21-31(39)25(4)33(40)41-32/h6-13,16,19,23-32,34-39H,5,14-15,17-18,20-22H2,1-4H3/b7-6+,10-8+,11-9+,16-12+,19-13+
InChIKeyBKVVCDHXZMHTDM-DFYSNELUSA-N
XLogP3.91
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 53.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-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)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The IUPAC name of (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (CID 11757909) is (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.
What is the SMILES notation for (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The canonical SMILES for (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is CCCC1OC(=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)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The InChIKey is BKVVCDHXZMHTDM-DFYSNELUSA-N. The full InChI is InChI=1S/C33H54O8/c1-5-15-32-23(2)16-12-10-8-6-7-9-11-13-19-29(37)24(3)30(38)22-28(36)20-26(34)17-14-18-27(35)21-31(39)25(4)33(40)41-32/h6-13,16,19,23-32,34-39H,5,14-15,17-18,20-22H2,1-4H3/b7-6+,10-8+,11-9+,16-12+,19-13+.
What are the key properties of (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one has a molecular weight of 578.79 g/mol, XLogP of 3.91, 2 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)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is sourced from PubChem (CID 11757909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).