(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione

C31H44O6 — CID 162848889

IUPAC(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione
SMILESCO[C@]12C[C@H](O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@@H]3[C@@H]1C)C(C)(C)O2
InChIInChI=1S/C31H44O6/c1-16-24-20(36-23-15-31(16,35-9)37-27(23,4)5)13-28(6)21-11-10-17-18(12-19(32)25(34)26(17,2)3)30(21,8)22(33)14-29(24,28)7/h10,12,16,18,20-21,23-24,32H,11,13-15H2,1-9H3/t16-,18+,20+,21-,23-,24+,28-,29+,30-,31-/m0/s1
InChIKeyMPRRVRUKJALXKW-PZTRKKPASA-N
MW512.69 g/mol
LogP5.56
Rot. Bonds1

About (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione

(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione (PubChem CID 162848889) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione.

Molecular Properties

Compound Name(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione
PubChem CID162848889
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione
SMILESCO[C@]12C[C@H](O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@@H]3[C@@H]1C)C(C)(C)O2
InChIInChI=1S/C31H44O6/c1-16-24-20(36-23-15-31(16,35-9)37-27(23,4)5)13-28(6)21-11-10-17-18(12-19(32)25(34)26(17,2)3)30(21,8)22(33)14-29(24,28)7/h10,12,16,18,20-21,23-24,32H,11,13-15H2,1-9H3/t16-,18+,20+,21-,23-,24+,28-,29+,30-,31-/m0/s1
InChIKeyMPRRVRUKJALXKW-PZTRKKPASA-N
XLogP5.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione?
The IUPAC name of (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione (CID 162848889) is (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione.
What is the SMILES notation for (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione?
The canonical SMILES for (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione is CO[C@]12C[C@H](O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@@H]3[C@@H]1C)C(C)(C)O2.
What is the InChIKey of (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione?
The InChIKey is MPRRVRUKJALXKW-PZTRKKPASA-N. The full InChI is InChI=1S/C31H44O6/c1-16-24-20(36-23-15-31(16,35-9)37-27(23,4)5)13-28(6)21-11-10-17-18(12-19(32)25(34)26(17,2)3)30(21,8)22(33)14-29(24,28)7/h10,12,16,18,20-21,23-24,32H,11,13-15H2,1-9H3/t16-,18+,20+,21-,23-,24+,28-,29+,30-,31-/m0/s1.
What are the key properties of (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione?
(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione has a molecular weight of 512.69 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-10-hydroxy-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione is sourced from PubChem (CID 162848889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).