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

C34H54O10 — CID 10675388

IUPAC(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESCC[C@H]1C(=O)O[C@H](C(C)C)[C@@H](C)/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]1O
InChIInChI=1S/C34H54O10/c1-5-27-29(39)21-26(37)19-24(35)16-14-17-25(36)20-30(40)31(33(41)42)28(38)18-13-11-9-7-6-8-10-12-15-23(4)32(22(2)3)44-34(27)43/h6-13,15,18,22-32,35-40H,5,14,16-17,19-21H2,1-4H3,(H,41,42)/b7-6+,10-8+,11-9+,15-12+,18-13+/t23-,24-,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1
InChIKeyZYNGNOXPNFIDND-DHOGONROSA-N
MW622.80 g/mol
LogP3.22
Rot. Bonds3

About (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-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-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (PubChem CID 10675388) has the molecular formula C34H54O10 and a molecular weight of 622.80 g/mol. Its IUPAC name is (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-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-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
PubChem CID10675388
Molecular FormulaC34H54O10
Molecular Weight622.80 g/mol
Exact Mass622.37
IUPAC Name(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESCC[C@H]1C(=O)O[C@H](C(C)C)[C@@H](C)/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]1O
InChIInChI=1S/C34H54O10/c1-5-27-29(39)21-26(37)19-24(35)16-14-17-25(36)20-30(40)31(33(41)42)28(38)18-13-11-9-7-6-8-10-12-15-23(4)32(22(2)3)44-34(27)43/h6-13,15,18,22-32,35-40H,5,14,16-17,19-21H2,1-4H3,(H,41,42)/b7-6+,10-8+,11-9+,15-12+,18-13+/t23-,24-,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1
InChIKeyZYNGNOXPNFIDND-DHOGONROSA-N
XLogP3.22
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 53.22
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-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-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)-3-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-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-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (CID 10675388) is (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-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-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-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-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is CC[C@H]1C(=O)O[C@H](C(C)C)[C@@H](C)/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]1O.
What is the InChIKey of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid?
The InChIKey is ZYNGNOXPNFIDND-DHOGONROSA-N. The full InChI is InChI=1S/C34H54O10/c1-5-27-29(39)21-26(37)19-24(35)16-14-17-25(36)20-30(40)31(33(41)42)28(38)18-13-11-9-7-6-8-10-12-15-23(4)32(22(2)3)44-34(27)43/h6-13,15,18,22-32,35-40H,5,14,16-17,19-21H2,1-4H3,(H,41,42)/b7-6+,10-8+,11-9+,15-12+,18-13+/t23-,24-,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1.
What are the key properties of (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-3-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-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-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid has a molecular weight of 622.80 g/mol, XLogP of 3.22, 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-ethyl-4,6,8,12,14,16-hexahydroxy-27-methyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is sourced from PubChem (CID 10675388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).