(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione

C32H50O7 — CID 163186983

IUPAC(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione
SMILESC/C1=C\C=C\C[C@H]2O[C@]3(C=C[C@H](C)[C@H](C[C@@H](O)CC(=O)[C@H](C)[C@H](C(C)C)OC(=O)[C@H](C)C1)O3)[C@@H](C)[C@@H](O)[C@H]2C
InChIInChI=1S/C32H50O7/c1-18(2)30-22(6)26(34)16-25(33)17-28-20(4)13-14-32(39-28)24(8)29(35)23(7)27(38-32)12-10-9-11-19(3)15-21(5)31(36)37-30/h9-11,13-14,18,20-25,27-30,33,35H,12,15-17H2,1-8H3/b10-9+,19-11+/t20-,21+,22-,23-,24-,25-,27+,28-,29-,30-,32-/m0/s1
InChIKeySQKCNIXFLDZYJK-ROSONOJOSA-N
MW546.75 g/mol
LogP5.15
Rot. Bonds1

About (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione

(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione (PubChem CID 163186983) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione.

Molecular Properties

Compound Name(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione
PubChem CID163186983
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione
SMILESC/C1=C\C=C\C[C@H]2O[C@]3(C=C[C@H](C)[C@H](C[C@@H](O)CC(=O)[C@H](C)[C@H](C(C)C)OC(=O)[C@H](C)C1)O3)[C@@H](C)[C@@H](O)[C@H]2C
InChIInChI=1S/C32H50O7/c1-18(2)30-22(6)26(34)16-25(33)17-28-20(4)13-14-32(39-28)24(8)29(35)23(7)27(38-32)12-10-9-11-19(3)15-21(5)31(36)37-30/h9-11,13-14,18,20-25,27-30,33,35H,12,15-17H2,1-8H3/b10-9+,19-11+/t20-,21+,22-,23-,24-,25-,27+,28-,29-,30-,32-/m0/s1
InChIKeySQKCNIXFLDZYJK-ROSONOJOSA-N
XLogP5.15
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione?
The IUPAC name of (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione (CID 163186983) is (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione.
What is the SMILES notation for (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione?
The canonical SMILES for (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione is C/C1=C\C=C\C[C@H]2O[C@]3(C=C[C@H](C)[C@H](C[C@@H](O)CC(=O)[C@H](C)[C@H](C(C)C)OC(=O)[C@H](C)C1)O3)[C@@H](C)[C@@H](O)[C@H]2C.
What is the InChIKey of (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione?
The InChIKey is SQKCNIXFLDZYJK-ROSONOJOSA-N. The full InChI is InChI=1S/C32H50O7/c1-18(2)30-22(6)26(34)16-25(33)17-28-20(4)13-14-32(39-28)24(8)29(35)23(7)27(38-32)12-10-9-11-19(3)15-21(5)31(36)37-30/h9-11,13-14,18,20-25,27-30,33,35H,12,15-17H2,1-8H3/b10-9+,19-11+/t20-,21+,22-,23-,24-,25-,27+,28-,29-,30-,32-/m0/s1.
What are the key properties of (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione?
(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione has a molecular weight of 546.75 g/mol, XLogP of 5.15, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione is sourced from PubChem (CID 163186983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).