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

C32H50O10 — CID 10793607

IUPAC(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESCC[C@H]1OC(=O)[C@H](C)[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/C32H50O10/c1-4-29-21(2)14-11-9-7-5-6-8-10-12-17-26(36)30(31(39)40)28(38)19-24(34)16-13-15-23(33)18-25(35)20-27(37)22(3)32(41)42-29/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5+,9-7+,10-8+,14-11+,17-12+/t21-,22+,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChIKeyALIOWXDCTBYGOF-ITGGNPEBSA-N
MW594.74 g/mol
LogP2.58
Rot. Bonds2

About (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (PubChem CID 10793607) has the molecular formula C32H50O10 and a molecular weight of 594.74 g/mol. Its IUPAC name is (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
PubChem CID10793607
Molecular FormulaC32H50O10
Molecular Weight594.74 g/mol
Exact Mass594.34
IUPAC Name(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESCC[C@H]1OC(=O)[C@H](C)[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/C32H50O10/c1-4-29-21(2)14-11-9-7-5-6-8-10-12-17-26(36)30(31(39)40)28(38)19-24(34)16-13-15-23(33)18-25(35)20-27(37)22(3)32(41)42-29/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5+,9-7+,10-8+,14-11+,17-12+/t21-,22+,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChIKeyALIOWXDCTBYGOF-ITGGNPEBSA-N
XLogP2.58
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 52.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (CID 10793607) is (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[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)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid?
The InChIKey is ALIOWXDCTBYGOF-ITGGNPEBSA-N. The full InChI is InChI=1S/C32H50O10/c1-4-29-21(2)14-11-9-7-5-6-8-10-12-17-26(36)30(31(39)40)28(38)19-24(34)16-13-15-23(33)18-25(35)20-27(37)22(3)32(41)42-29/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5+,9-7+,10-8+,14-11+,17-12+/t21-,22+,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1.
What are the key properties of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid has a molecular weight of 594.74 g/mol, XLogP of 2.58, 2 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)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is sourced from PubChem (CID 10793607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).