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

C31H46O6 — CID 162901917

IUPAC(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione
SMILESCO[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]4[C@@H](C[C@@]32C)O[C@H]2C[C@](O)(OC2(C)C)[C@H]4C)C(C)(C)C1=O
InChIInChI=1S/C31H46O6/c1-16-24-20(36-23-15-31(16,34)37-27(23,4)5)13-28(6)21-11-10-17-18(12-19(35-9)25(33)26(17,2)3)30(21,8)22(32)14-29(24,28)7/h10,16,18-21,23-24,34H,11-15H2,1-9H3/t16-,18+,19-,20+,21-,23-,24-,28-,29+,30-,31-/m0/s1
InChIKeyKRSSEANQZULYKY-SPFQNMAVSA-N
MW514.70 g/mol
LogP4.87
Rot. Bonds1

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

(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione (PubChem CID 162901917) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione.

Molecular Properties

Compound Name(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione
PubChem CID162901917
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Name(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione
SMILESCO[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]4[C@@H](C[C@@]32C)O[C@H]2C[C@](O)(OC2(C)C)[C@H]4C)C(C)(C)C1=O
InChIInChI=1S/C31H46O6/c1-16-24-20(36-23-15-31(16,34)37-27(23,4)5)13-28(6)21-11-10-17-18(12-19(35-9)25(33)26(17,2)3)30(21,8)22(32)14-29(24,28)7/h10,16,18-21,23-24,34H,11-15H2,1-9H3/t16-,18+,19-,20+,21-,23-,24-,28-,29+,30-,31-/m0/s1
InChIKeyKRSSEANQZULYKY-SPFQNMAVSA-N
XLogP4.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
The IUPAC name of (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione (CID 162901917) is (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione.
What is the SMILES notation for (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
The canonical SMILES for (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione is CO[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]4[C@@H](C[C@@]32C)O[C@H]2C[C@](O)(OC2(C)C)[C@H]4C)C(C)(C)C1=O.
What is the InChIKey of (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
The InChIKey is KRSSEANQZULYKY-SPFQNMAVSA-N. The full InChI is InChI=1S/C31H46O6/c1-16-24-20(36-23-15-31(16,34)37-27(23,4)5)13-28(6)21-11-10-17-18(12-19(35-9)25(33)26(17,2)3)30(21,8)22(32)14-29(24,28)7/h10,16,18-21,23-24,34H,11-15H2,1-9H3/t16-,18+,19-,20+,21-,23-,24-,28-,29+,30-,31-/m0/s1.
What are the key properties of (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione has a molecular weight of 514.70 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1-hydroxy-10-methoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione is sourced from PubChem (CID 162901917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).