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

C31H48O10 — CID 10721965

IUPAC(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESC[C@H]1/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@H](O)[C@@H](C)C(=O)O[C@@H]1C
InChIInChI=1S/C31H48O10/c1-20-13-10-8-6-4-5-7-9-11-16-26(35)29(30(38)39)28(37)18-24(33)15-12-14-23(32)17-25(34)19-27(36)21(2)31(40)41-22(20)3/h4-11,13,16,20-29,32-37H,12,14-15,17-19H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+,13-10+,16-11+/t20-,21+,22+,23-,24+,25-,26+,27-,28+,29-/m0/s1
InChIKeyALFUZUYJAXAEKE-XZPMJXFYSA-N
MW580.72 g/mol
LogP2.19
Rot. Bonds1

About (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (PubChem CID 10721965) has the molecular formula C31H48O10 and a molecular weight of 580.72 g/mol. Its IUPAC name is (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
PubChem CID10721965
Molecular FormulaC31H48O10
Molecular Weight580.72 g/mol
Exact Mass580.32
IUPAC Name(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESC[C@H]1/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@H](O)[C@@H](C)C(=O)O[C@@H]1C
InChIInChI=1S/C31H48O10/c1-20-13-10-8-6-4-5-7-9-11-16-26(35)29(30(38)39)28(37)18-24(33)15-12-14-23(32)17-25(34)19-27(36)21(2)31(40)41-22(20)3/h4-11,13,16,20-29,32-37H,12,14-15,17-19H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+,13-10+,16-11+/t20-,21+,22+,23-,24+,25-,26+,27-,28+,29-/m0/s1
InChIKeyALFUZUYJAXAEKE-XZPMJXFYSA-N
XLogP2.19
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 52.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (CID 10721965) is (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is C[C@H]1/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@H](O)[C@@H](C)C(=O)O[C@@H]1C.
What is the InChIKey of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid?
The InChIKey is ALFUZUYJAXAEKE-XZPMJXFYSA-N. The full InChI is InChI=1S/C31H48O10/c1-20-13-10-8-6-4-5-7-9-11-16-26(35)29(30(38)39)28(37)18-24(33)15-12-14-23(32)17-25(34)19-27(36)21(2)31(40)41-22(20)3/h4-11,13,16,20-29,32-37H,12,14-15,17-19H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+,13-10+,16-11+/t20-,21+,22+,23-,24+,25-,26+,27-,28+,29-/m0/s1.
What are the key properties of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid has a molecular weight of 580.72 g/mol, XLogP of 2.19, 1 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)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is sourced from PubChem (CID 10721965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).