(1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione

C30H38O6 — CID 11648913

IUPAC(1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione
SMILESCC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@H]3C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5CC[C@@H]43)[C@H](C)[C@@H]2OC1=O
InChIInChI=1S/C30H38O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-23,26,31,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,22+,23-,26-,29+,30+/m0/s1
InChIKeyJDOHERDAOGEJFF-ASWXAAPUSA-N
MW494.63 g/mol
LogP4.18
Rot. Bonds

About (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione

(1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione (PubChem CID 11648913) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione.

Molecular Properties

Compound Name(1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione
PubChem CID11648913
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name(1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione
SMILESCC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@H]3C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5CC[C@@H]43)[C@H](C)[C@@H]2OC1=O
InChIInChI=1S/C30H38O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-23,26,31,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,22+,23-,26-,29+,30+/m0/s1
InChIKeyJDOHERDAOGEJFF-ASWXAAPUSA-N
XLogP4.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione?
The IUPAC name of (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione (CID 11648913) is (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione.
What is the SMILES notation for (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione?
The canonical SMILES for (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione is CC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@H]3C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5CC[C@@H]43)[C@H](C)[C@@H]2OC1=O.
What is the InChIKey of (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione?
The InChIKey is JDOHERDAOGEJFF-ASWXAAPUSA-N. The full InChI is InChI=1S/C30H38O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-23,26,31,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,22+,23-,26-,29+,30+/m0/s1.
What are the key properties of (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione?
(1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione has a molecular weight of 494.63 g/mol, XLogP of 4.18, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione is sourced from PubChem (CID 11648913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).