(2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione

C30H40O6 — CID 162789509

IUPAC(2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C[C@](C)(O)C[C@@H]2[C@@H]2C1C13[C@H]4[C@@H]2C[C@@]1(C)O[C@@]4(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]13
InChIInChI=1S/C30H40O6/c1-12-15-7-8-28(5)23-18-11-29(6,36-28)30(23,24(15)35-26(12)32)21-14(3)19-17(20(18)21)10-27(4,33)9-16-13(2)25(31)34-22(16)19/h12-13,15-18,20-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,18+,20-,21?,22-,23-,24-,27-,28-,29+,30?/m0/s1
InChIKeyOFWCLUGTFWQBDL-ZZISWTIVSA-N
MW496.64 g/mol
LogP4.04
Rot. Bonds

About (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione

(2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione (PubChem CID 162789509) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione.

Molecular Properties

Compound Name(2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione
PubChem CID162789509
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name(2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C[C@](C)(O)C[C@@H]2[C@@H]2C1C13[C@H]4[C@@H]2C[C@@]1(C)O[C@@]4(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]13
InChIInChI=1S/C30H40O6/c1-12-15-7-8-28(5)23-18-11-29(6,36-28)30(23,24(15)35-26(12)32)21-14(3)19-17(20(18)21)10-27(4,33)9-16-13(2)25(31)34-22(16)19/h12-13,15-18,20-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,18+,20-,21?,22-,23-,24-,27-,28-,29+,30?/m0/s1
InChIKeyOFWCLUGTFWQBDL-ZZISWTIVSA-N
XLogP4.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione?
The IUPAC name of (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione (CID 162789509) is (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione.
What is the SMILES notation for (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione?
The canonical SMILES for (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione is CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C[C@](C)(O)C[C@@H]2[C@@H]2C1C13[C@H]4[C@@H]2C[C@@]1(C)O[C@@]4(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]13.
What is the InChIKey of (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione?
The InChIKey is OFWCLUGTFWQBDL-ZZISWTIVSA-N. The full InChI is InChI=1S/C30H40O6/c1-12-15-7-8-28(5)23-18-11-29(6,36-28)30(23,24(15)35-26(12)32)21-14(3)19-17(20(18)21)10-27(4,33)9-16-13(2)25(31)34-22(16)19/h12-13,15-18,20-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,18+,20-,21?,22-,23-,24-,27-,28-,29+,30?/m0/s1.
What are the key properties of (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione?
(2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione has a molecular weight of 496.64 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione is sourced from PubChem (CID 162789509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).