(1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione

C24H28O7 — CID 122394428

IUPAC(1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione
SMILESC[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@H](C)C5=CC(=O)OC(C)(C)C5=C[C@@H]5OC1=C([C@@]54C)[C@]23O
InChIInChI=1S/C24H28O7/c1-10-12-7-16(25)31-21(3,4)13(12)8-15-23(6)14(10)9-22(5)19(26)30-20-24(22,27)18(23)17(29-15)11(2)28-20/h7-8,10-11,14-15,20,27H,9H2,1-6H3/t10-,11+,14+,15+,20-,22+,23-,24+/m1/s1
InChIKeyDIPUOHVSHWSKHT-QUUCWOAOSA-N
MW428.48 g/mol
LogP2.54
Rot. Bonds

About (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione

(1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione (PubChem CID 122394428) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione.

Molecular Properties

Compound Name(1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione
PubChem CID122394428
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name(1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione
SMILESC[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@H](C)C5=CC(=O)OC(C)(C)C5=C[C@@H]5OC1=C([C@@]54C)[C@]23O
InChIInChI=1S/C24H28O7/c1-10-12-7-16(25)31-21(3,4)13(12)8-15-23(6)14(10)9-22(5)19(26)30-20-24(22,27)18(23)17(29-15)11(2)28-20/h7-8,10-11,14-15,20,27H,9H2,1-6H3/t10-,11+,14+,15+,20-,22+,23-,24+/m1/s1
InChIKeyDIPUOHVSHWSKHT-QUUCWOAOSA-N
XLogP2.54
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione?
The IUPAC name of (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione (CID 122394428) is (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione.
What is the SMILES notation for (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione?
The canonical SMILES for (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione is C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@H](C)C5=CC(=O)OC(C)(C)C5=C[C@@H]5OC1=C([C@@]54C)[C@]23O.
What is the InChIKey of (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione?
The InChIKey is DIPUOHVSHWSKHT-QUUCWOAOSA-N. The full InChI is InChI=1S/C24H28O7/c1-10-12-7-16(25)31-21(3,4)13(12)8-15-23(6)14(10)9-22(5)19(26)30-20-24(22,27)18(23)17(29-15)11(2)28-20/h7-8,10-11,14-15,20,27H,9H2,1-6H3/t10-,11+,14+,15+,20-,22+,23-,24+/m1/s1.
What are the key properties of (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione?
(1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione has a molecular weight of 428.48 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,13S,15R,18R,19R,21S)-19-hydroxy-2,7,7,13,18,21-hexamethyl-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-5,17-dione is sourced from PubChem (CID 122394428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).