(1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione

C36H52O13 — CID 56655720

About (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione

(1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione (PubChem CID 56655720) has the molecular formula C36H52O13 and a molecular weight of 692.80 g/mol. Its IUPAC name is (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione.

Molecular Properties

• Compound Name: (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione
• PubChem CID: 56655720
• Molecular Formula: C36H52O13
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.34
• IUPAC Name: (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione
• SMILES: CC1(C)C[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@H]3[C@@](C)(O)[C@]2(O)O1
• InChI: InChI=1S/C36H52O13/c1-29(2)15-35(44)36(45,49-29)34(8,43)26-19(48-35)12-31(5)21-10-9-16-17(33(21,7)22(38)13-32(26,31)6)11-18(27(42)30(16,3)4)46-28-25(41)24(40)23(39)20(14-37)47-28/h9,11,17,19-21,23-26,28,37,39-41,43-45H,10,12-15H2,1-8H3/t17-,19-,20-,21+,23-,24+,25-,26+,28-,31+,32-,33+,34-,35+,36+/m1/s1
• InChIKey: ANFGZMJFIDODOI-JOWNWPMHSA-N
• XLogP: 0.60
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione?

The IUPAC name of (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione (CID 56655720) is (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione.

What is the SMILES notation for (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione?

The canonical SMILES for (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione is CC1(C)C[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@H]3[C@@](C)(O)[C@]2(O)O1.

What is the InChIKey of (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione?

The InChIKey is ANFGZMJFIDODOI-JOWNWPMHSA-N. The full InChI is InChI=1S/C36H52O13/c1-29(2)15-35(44)36(45,49-29)34(8,43)26-19(48-35)12-31(5)21-10-9-16-17(33(21,7)22(38)13-32(26,31)6)11-18(27(42)30(16,3)4)46-28-25(41)24(40)23(39)20(14-37)47-28/h9,11,17,19-21,23-26,28,37,39-41,43-45H,10,12-15H2,1-8H3/t17-,19-,20-,21+,23-,24+,25-,26+,28-,31+,32-,33+,34-,35+,36+/m1/s1.

What are the key properties of (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione?

(1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione has a molecular weight of 692.80 g/mol, XLogP of 0.60, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione is sourced from PubChem (CID 56655720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).