(1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione

C32H50O8 — CID 162868455

IUPAC(1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione
SMILESC=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@@H](C)C[C@@H](O)COC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@@H](C)C1
InChIInChI=1S/C32H50O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-18-26(34)16-24(6)30(36)31(37)27(35)17-25(33)15-23(5)22(4)13-19/h9-11,13,20,23-26,28-31,33-34,36-37H,1,7-8,12,14-18H2,2-6H3/b11-9+,21-10+,22-13+/t20-,23-,24-,25-,26+,28-,29-,30-,31-/m0/s1
InChIKeyRHIFECHHFYWIGT-KGVJWPJDSA-N
MW562.74 g/mol
LogP3.97
Rot. Bonds

About (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione

(1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione (PubChem CID 162868455) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione.

Molecular Properties

Compound Name(1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione
PubChem CID162868455
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Name(1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione
SMILESC=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@@H](C)C[C@@H](O)COC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@@H](C)C1
InChIInChI=1S/C32H50O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-18-26(34)16-24(6)30(36)31(37)27(35)17-25(33)15-23(5)22(4)13-19/h9-11,13,20,23-26,28-31,33-34,36-37H,1,7-8,12,14-18H2,2-6H3/b11-9+,21-10+,22-13+/t20-,23-,24-,25-,26+,28-,29-,30-,31-/m0/s1
InChIKeyRHIFECHHFYWIGT-KGVJWPJDSA-N
XLogP3.97
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione?
The IUPAC name of (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione (CID 162868455) is (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione.
What is the SMILES notation for (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione?
The canonical SMILES for (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione is C=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@@H](C)C[C@@H](O)COC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@@H](C)C1.
What is the InChIKey of (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione?
The InChIKey is RHIFECHHFYWIGT-KGVJWPJDSA-N. The full InChI is InChI=1S/C32H50O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-18-26(34)16-24(6)30(36)31(37)27(35)17-25(33)15-23(5)22(4)13-19/h9-11,13,20,23-26,28-31,33-34,36-37H,1,7-8,12,14-18H2,2-6H3/b11-9+,21-10+,22-13+/t20-,23-,24-,25-,26+,28-,29-,30-,31-/m0/s1.
What are the key properties of (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione?
(1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione has a molecular weight of 562.74 g/mol, XLogP of 3.97, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione is sourced from PubChem (CID 162868455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).