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

C33H52O10 — CID 10651350

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-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESCC(C)[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/C33H52O10/c1-21(2)31-22(3)14-11-9-7-5-6-8-10-12-17-27(37)30(32(40)41)29(39)19-25(35)16-13-15-24(34)18-26(36)20-28(38)23(4)33(42)43-31/h5-12,14,17,21-31,34-39H,13,15-16,18-20H2,1-4H3,(H,40,41)/b6-5+,9-7+,10-8+,14-11+,17-12+/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+/m0/s1
InChIKeyZVJAKRLDGNGNOS-GMVCGZEQSA-N
MW608.77 g/mol
LogP2.83
Rot. Bonds2

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-dimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (PubChem CID 10651350) 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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
PubChem CID10651350
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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
SMILESCC(C)[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/C33H52O10/c1-21(2)31-22(3)14-11-9-7-5-6-8-10-12-17-27(37)30(32(40)41)29(39)19-25(35)16-13-15-24(34)18-26(36)20-28(38)23(4)33(42)43-31/h5-12,14,17,21-31,34-39H,13,15-16,18-20H2,1-4H3,(H,40,41)/b6-5+,9-7+,10-8+,14-11+,17-12+/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+/m0/s1
InChIKeyZVJAKRLDGNGNOS-GMVCGZEQSA-N
XLogP2.83
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 52.83
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-dimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid (CID 10651350) 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-dimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is CC(C)[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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid?
The InChIKey is ZVJAKRLDGNGNOS-GMVCGZEQSA-N. The full InChI is InChI=1S/C33H52O10/c1-21(2)31-22(3)14-11-9-7-5-6-8-10-12-17-27(37)30(32(40)41)29(39)19-25(35)16-13-15-24(34)18-26(36)20-28(38)23(4)33(42)43-31/h5-12,14,17,21-31,34-39H,13,15-16,18-20H2,1-4H3,(H,40,41)/b6-5+,9-7+,10-8+,14-11+,17-12+/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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid has a molecular weight of 608.77 g/mol, XLogP of 2.83, 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)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid is sourced from PubChem (CID 10651350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).