(2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione

C30H44O4 — CID 10004845

IUPAC(2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
SMILESCC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=C[C@@H](O)[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIInChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,21-22,24-25,31H,8,10-14,16H2,1-7H3/t18-,19+,21-,22+,24-,25+,28-,29+,30-/m1/s1
InChIKeyWBKKLEFJYBTBOA-GECUDYIRSA-N
MW468.68 g/mol
LogP6.03
Rot. Bonds3

About (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione

(2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione (PubChem CID 10004845) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione.

Molecular Properties

Compound Name(2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
PubChem CID10004845
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
SMILESCC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=C[C@@H](O)[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIInChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,21-22,24-25,31H,8,10-14,16H2,1-7H3/t18-,19+,21-,22+,24-,25+,28-,29+,30-/m1/s1
InChIKeyWBKKLEFJYBTBOA-GECUDYIRSA-N
XLogP6.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione?
The IUPAC name of (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione (CID 10004845) is (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione.
What is the SMILES notation for (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione?
The canonical SMILES for (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione is CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=C[C@@H](O)[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21.
What is the InChIKey of (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione?
The InChIKey is WBKKLEFJYBTBOA-GECUDYIRSA-N. The full InChI is InChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,21-22,24-25,31H,8,10-14,16H2,1-7H3/t18-,19+,21-,22+,24-,25+,28-,29+,30-/m1/s1.
What are the key properties of (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione?
(2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione has a molecular weight of 468.68 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione is sourced from PubChem (CID 10004845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).