(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid

C33H52O10 — CID 10603757

IUPAC(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESCC[C@H]1OC(=O)[C@H](CC)[C@@H](O)C[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)[C@@H](C(=O)O)[C@H](O)/C=C/C=C/C=C/C=C/C=C/[C@@H]1C
InChIInChI=1S/C33H52O10/c1-4-26-28(38)21-25(36)19-23(34)16-14-17-24(35)20-29(39)31(32(40)41)27(37)18-13-11-9-7-6-8-10-12-15-22(3)30(5-2)43-33(26)42/h6-13,15,18,22-31,34-39H,4-5,14,16-17,19-21H2,1-3H3,(H,40,41)/b7-6+,10-8+,11-9+,15-12+,18-13+/t22-,23-,24+,25-,26+,27+,28-,29+,30+,31-/m0/s1
InChIKeyVBCJIPXCRHGYSA-SEILURGZSA-N
MW608.77 g/mol
LogP2.97
Rot. Bonds3

About (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid

(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (PubChem CID 10603757) has the molecular formula C33H52O10 and a molecular weight of 608.77 g/mol. Its IUPAC name is (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
PubChem CID10603757
Molecular FormulaC33H52O10
Molecular Weight608.77 g/mol
Exact Mass608.36
IUPAC Name(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESCC[C@H]1OC(=O)[C@H](CC)[C@@H](O)C[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)[C@@H](C(=O)O)[C@H](O)/C=C/C=C/C=C/C=C/C=C/[C@@H]1C
InChIInChI=1S/C33H52O10/c1-4-26-28(38)21-25(36)19-23(34)16-14-17-24(35)20-29(39)31(32(40)41)27(37)18-13-11-9-7-6-8-10-12-15-22(3)30(5-2)43-33(26)42/h6-13,15,18,22-31,34-39H,4-5,14,16-17,19-21H2,1-3H3,(H,40,41)/b7-6+,10-8+,11-9+,15-12+,18-13+/t22-,23-,24+,25-,26+,27+,28-,29+,30+,31-/m0/s1
InChIKeyVBCJIPXCRHGYSA-SEILURGZSA-N
XLogP2.97
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 52.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid?
The IUPAC name of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (CID 10603757) is (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid.
What is the SMILES notation for (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid?
The canonical SMILES for (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is CC[C@H]1OC(=O)[C@H](CC)[C@@H](O)C[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)[C@@H](C(=O)O)[C@H](O)/C=C/C=C/C=C/C=C/C=C/[C@@H]1C.
What is the InChIKey of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid?
The InChIKey is VBCJIPXCRHGYSA-SEILURGZSA-N. The full InChI is InChI=1S/C33H52O10/c1-4-26-28(38)21-25(36)19-23(34)16-14-17-24(35)20-29(39)31(32(40)41)27(37)18-13-11-9-7-6-8-10-12-15-22(3)30(5-2)43-33(26)42/h6-13,15,18,22-31,34-39H,4-5,14,16-17,19-21H2,1-3H3,(H,40,41)/b7-6+,10-8+,11-9+,15-12+,18-13+/t22-,23-,24+,25-,26+,27+,28-,29+,30+,31-/m0/s1.
What are the key properties of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid?
(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid has a molecular weight of 608.77 g/mol, XLogP of 2.97, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3,28-diethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is sourced from PubChem (CID 10603757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).