(1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione

C33H40O4 — CID 71451126

IUPAC(1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione
SMILESC=C(C)CC[C@@H]1C[C@]23CC4C(C)(C)c5ccccc5C(=O)C45C(=O)[C@@](CC=C(C)C)(C[C@@]1(C)[C@]52O)C3=O
InChIInChI=1S/C33H40O4/c1-19(2)12-13-21-16-31-17-24-28(5,6)23-11-9-8-10-22(23)25(34)32(24)27(36)30(26(31)35,15-14-20(3)4)18-29(21,7)33(31,32)37/h8-11,14,21,24,37H,1,12-13,15-18H2,2-7H3/t21-,24?,29-,30+,31-,32?,33-/m1/s1
InChIKeyUYZKQHVOVDMESQ-JTONLIGHSA-N
MW500.68 g/mol
LogP6.16
Rot. Bonds5

About (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione

(1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione (PubChem CID 71451126) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione.

Molecular Properties

Compound Name(1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione
PubChem CID71451126
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name(1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione
SMILESC=C(C)CC[C@@H]1C[C@]23CC4C(C)(C)c5ccccc5C(=O)C45C(=O)[C@@](CC=C(C)C)(C[C@@]1(C)[C@]52O)C3=O
InChIInChI=1S/C33H40O4/c1-19(2)12-13-21-16-31-17-24-28(5,6)23-11-9-8-10-22(23)25(34)32(24)27(36)30(26(31)35,15-14-20(3)4)18-29(21,7)33(31,32)37/h8-11,14,21,24,37H,1,12-13,15-18H2,2-7H3/t21-,24?,29-,30+,31-,32?,33-/m1/s1
InChIKeyUYZKQHVOVDMESQ-JTONLIGHSA-N
XLogP6.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione?
The IUPAC name of (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione (CID 71451126) is (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione.
What is the SMILES notation for (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione?
The canonical SMILES for (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione is C=C(C)CC[C@@H]1C[C@]23CC4C(C)(C)c5ccccc5C(=O)C45C(=O)[C@@](CC=C(C)C)(C[C@@]1(C)[C@]52O)C3=O.
What is the InChIKey of (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione?
The InChIKey is UYZKQHVOVDMESQ-JTONLIGHSA-N. The full InChI is InChI=1S/C33H40O4/c1-19(2)12-13-21-16-31-17-24-28(5,6)23-11-9-8-10-22(23)25(34)32(24)27(36)30(26(31)35,15-14-20(3)4)18-29(21,7)33(31,32)37/h8-11,14,21,24,37H,1,12-13,15-18H2,2-7H3/t21-,24?,29-,30+,31-,32?,33-/m1/s1.
What are the key properties of (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione?
(1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione has a molecular weight of 500.68 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,16R,17R,19R)-19-hydroxy-4,4,16-trimethyl-14-(3-methylbut-2-enyl)-17-(3-methylbut-3-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione is sourced from PubChem (CID 71451126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).