(1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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

C37H44O6 — CID 171355404

IUPAC(1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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
SMILESC=C(C)/C=C/[C@@]1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(CC=C(C)C)C5=O)C(=O)[C@@H]1C2O
InChIInChI=1S/C37H44O6/c1-20(2)10-11-25-31-24(14-16-35(9,41-31)15-12-21(3)4)29(38)28-30(39)26-18-23-19-27-34(7,8)43-36(33(23)40,17-13-22(5)6)37(26,27)42-32(25)28/h10,12-16,18,23,27-29,38H,3,11,17,19H2,1-2,4-9H3/b15-12+/t23-,27+,28+,29?,35+,36+,37-/m1/s1
InChIKeyKJZDHWJJMOTXDN-ROVFSZQTSA-N
MW584.75 g/mol
LogP6.71
Rot. Bonds6

About (1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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 171355404) has the molecular formula C37H44O6 and a molecular weight of 584.75 g/mol. Its IUPAC name is (1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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 CID171355404
Molecular FormulaC37H44O6
Molecular Weight584.75 g/mol
Exact Mass584.31
IUPAC Name(1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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
SMILESC=C(C)/C=C/[C@@]1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(CC=C(C)C)C5=O)C(=O)[C@@H]1C2O
InChIInChI=1S/C37H44O6/c1-20(2)10-11-25-31-24(14-16-35(9,41-31)15-12-21(3)4)29(38)28-30(39)26-18-23-19-27-34(7,8)43-36(33(23)40,17-13-22(5)6)37(26,27)42-32(25)28/h10,12-16,18,23,27-29,38H,3,11,17,19H2,1-2,4-9H3/b15-12+/t23-,27+,28+,29?,35+,36+,37-/m1/s1
InChIKeyKJZDHWJJMOTXDN-ROVFSZQTSA-N
XLogP6.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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 171355404) is (1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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 C=C(C)/C=C/[C@@]1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(CC=C(C)C)C5=O)C(=O)[C@@H]1C2O.
What is the InChIKey of (1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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 KJZDHWJJMOTXDN-ROVFSZQTSA-N. The full InChI is InChI=1S/C37H44O6/c1-20(2)10-11-25-31-24(14-16-35(9,41-31)15-12-21(3)4)29(38)28-30(39)26-18-23-19-27-34(7,8)43-36(33(23)40,17-13-22(5)6)37(26,27)42-32(25)28/h10,12-16,18,23,27-29,38H,3,11,17,19H2,1-2,4-9H3/b15-12+/t23-,27+,28+,29?,35+,36+,37-/m1/s1.
What are the key properties of (1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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 584.75 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,13R,17S,19R)-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-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 171355404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).