(1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione

C32H38O6 — CID 171343343

IUPAC(1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione
SMILESCC(C)=CCC1=C2O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(CC=C(C)C)C5=O)C(=O)[C@@H]2C(O)C2=C1OC(C)C=C2
InChIInChI=1S/C32H38O6/c1-16(2)8-10-21-27-20(11-9-18(5)36-27)25(33)24-26(34)22-14-19-15-23-30(6,7)38-31(29(19)35,13-12-17(3)4)32(22,23)37-28(21)24/h8-9,11-12,14,18-19,23-25,33H,10,13,15H2,1-7H3/t18?,19-,23+,24+,25?,31+,32-/m1/s1
InChIKeyYDUPJNZXDMDRTG-WMNNOGRRSA-N
MW518.65 g/mol
LogP5.20
Rot. Bonds4

About (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione

(1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione (PubChem CID 171343343) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione.

Molecular Properties

Compound Name(1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione
PubChem CID171343343
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name(1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione
SMILESCC(C)=CCC1=C2O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(CC=C(C)C)C5=O)C(=O)[C@@H]2C(O)C2=C1OC(C)C=C2
InChIInChI=1S/C32H38O6/c1-16(2)8-10-21-27-20(11-9-18(5)36-27)25(33)24-26(34)22-14-19-15-23-30(6,7)38-31(29(19)35,13-12-17(3)4)32(22,23)37-28(21)24/h8-9,11-12,14,18-19,23-25,33H,10,13,15H2,1-7H3/t18?,19-,23+,24+,25?,31+,32-/m1/s1
InChIKeyYDUPJNZXDMDRTG-WMNNOGRRSA-N
XLogP5.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione?
The IUPAC name of (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione (CID 171343343) is (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione.
What is the SMILES notation for (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione?
The canonical SMILES for (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione is CC(C)=CCC1=C2O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(CC=C(C)C)C5=O)C(=O)[C@@H]2C(O)C2=C1OC(C)C=C2.
What is the InChIKey of (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione?
The InChIKey is YDUPJNZXDMDRTG-WMNNOGRRSA-N. The full InChI is InChI=1S/C32H38O6/c1-16(2)8-10-21-27-20(11-9-18(5)36-27)25(33)24-26(34)22-14-19-15-23-30(6,7)38-31(29(19)35,13-12-17(3)4)32(22,23)37-28(21)24/h8-9,11-12,14,18-19,23-25,33H,10,13,15H2,1-7H3/t18?,19-,23+,24+,25?,31+,32-/m1/s1.
What are the key properties of (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione?
(1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione has a molecular weight of 518.65 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,15-tetraene-14,18-dione is sourced from PubChem (CID 171343343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).