(1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione

C38H48O4 — CID 122178954

IUPAC(1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione
SMILESCC(C)=CC[C@H]1C[C@]23C[C@H]4C(C)(C)c5ccccc5C(=O)[C@]45C(=O)[C@](CC=C(C)C)(C2=O)[C@@H](CC=C(C)C)[C@@]1(C)[C@@]35O
InChIInChI=1S/C38H48O4/c1-22(2)14-16-25-20-35-21-29-33(7,8)27-13-11-10-12-26(27)30(39)37(29)32(41)36(31(35)40,19-18-24(5)6)28(17-15-23(3)4)34(25,9)38(35,37)42/h10-15,18,25,28-29,42H,16-17,19-21H2,1-9H3/t25-,28-,29-,34-,35-,36-,37-,38+/m0/s1
InChIKeyFRWGISBSKMFIAA-AWZDDDOZSA-N
MW568.80 g/mol
LogP7.75
Rot. Bonds6

About (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione

(1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione (PubChem CID 122178954) has the molecular formula C38H48O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-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(1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione
PubChem CID122178954
Molecular FormulaC38H48O4
Molecular Weight568.80 g/mol
Exact Mass568.36
IUPAC Name(1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione
SMILESCC(C)=CC[C@H]1C[C@]23C[C@H]4C(C)(C)c5ccccc5C(=O)[C@]45C(=O)[C@](CC=C(C)C)(C2=O)[C@@H](CC=C(C)C)[C@@]1(C)[C@@]35O
InChIInChI=1S/C38H48O4/c1-22(2)14-16-25-20-35-21-29-33(7,8)27-13-11-10-12-26(27)30(39)37(29)32(41)36(31(35)40,19-18-24(5)6)28(17-15-23(3)4)34(25,9)38(35,37)42/h10-15,18,25,28-29,42H,16-17,19-21H2,1-9H3/t25-,28-,29-,34-,35-,36-,37-,38+/m0/s1
InChIKeyFRWGISBSKMFIAA-AWZDDDOZSA-N
XLogP7.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 57.75
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 (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-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 (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-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 (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione (CID 122178954) is (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-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 (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-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 (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione is CC(C)=CC[C@H]1C[C@]23C[C@H]4C(C)(C)c5ccccc5C(=O)[C@]45C(=O)[C@](CC=C(C)C)(C2=O)[C@@H](CC=C(C)C)[C@@]1(C)[C@@]35O.
What is the InChIKey of (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-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 FRWGISBSKMFIAA-AWZDDDOZSA-N. The full InChI is InChI=1S/C38H48O4/c1-22(2)14-16-25-20-35-21-29-33(7,8)27-13-11-10-12-26(27)30(39)37(29)32(41)36(31(35)40,19-18-24(5)6)28(17-15-23(3)4)34(25,9)38(35,37)42/h10-15,18,25,28-29,42H,16-17,19-21H2,1-9H3/t25-,28-,29-,34-,35-,36-,37-,38+/m0/s1.
What are the key properties of (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione?
(1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-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 568.80 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-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 122178954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).