(1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione

C30H40O4 — CID 162886316

IUPAC(1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione
SMILESC=C1C(C)C2[C@H](Cc3ccccc3)CC(=O)[C@]23C(=O)CC[C@H](O)CCC[C@@H](C)C/C=C/C3[C@@H]1O
InChIInChI=1S/C30H40O4/c1-19-9-7-13-24(31)15-16-26(32)30-25(14-8-10-19)29(34)21(3)20(2)28(30)23(18-27(30)33)17-22-11-5-4-6-12-22/h4-6,8,11-12,14,19-20,23-25,28-29,31,34H,3,7,9-10,13,15-18H2,1-2H3/b14-8+/t19-,20?,23-,24-,25?,28?,29-,30+/m1/s1
InChIKeyIBRUEOFXLCCWAB-DZNSWCDXSA-N
MW464.65 g/mol
LogP5.08
Rot. Bonds2

About (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione

(1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione (PubChem CID 162886316) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione.

Molecular Properties

Compound Name(1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione
PubChem CID162886316
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name(1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione
SMILESC=C1C(C)C2[C@H](Cc3ccccc3)CC(=O)[C@]23C(=O)CC[C@H](O)CCC[C@@H](C)C/C=C/C3[C@@H]1O
InChIInChI=1S/C30H40O4/c1-19-9-7-13-24(31)15-16-26(32)30-25(14-8-10-19)29(34)21(3)20(2)28(30)23(18-27(30)33)17-22-11-5-4-6-12-22/h4-6,8,11-12,14,19-20,23-25,28-29,31,34H,3,7,9-10,13,15-18H2,1-2H3/b14-8+/t19-,20?,23-,24-,25?,28?,29-,30+/m1/s1
InChIKeyIBRUEOFXLCCWAB-DZNSWCDXSA-N
XLogP5.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione?
The IUPAC name of (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione (CID 162886316) is (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione.
What is the SMILES notation for (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione?
The canonical SMILES for (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione is C=C1C(C)C2[C@H](Cc3ccccc3)CC(=O)[C@]23C(=O)CC[C@H](O)CCC[C@@H](C)C/C=C/C3[C@@H]1O.
What is the InChIKey of (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione?
The InChIKey is IBRUEOFXLCCWAB-DZNSWCDXSA-N. The full InChI is InChI=1S/C30H40O4/c1-19-9-7-13-24(31)15-16-26(32)30-25(14-8-10-19)29(34)21(3)20(2)28(30)23(18-27(30)33)17-22-11-5-4-6-12-22/h4-6,8,11-12,14,19-20,23-25,28-29,31,34H,3,7,9-10,13,15-18H2,1-2H3/b14-8+/t19-,20?,23-,24-,25?,28?,29-,30+/m1/s1.
What are the key properties of (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione?
(1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione has a molecular weight of 464.65 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,9R,11E,14S,16S,18R)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidenetricyclo[11.7.0.01,17]icos-11-ene-2,20-dione is sourced from PubChem (CID 162886316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).