(4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

C54H94O16 — CID 178189702

About (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

(4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (PubChem CID 178189702) has the molecular formula C54H94O16 and a molecular weight of 999.33 g/mol. Its IUPAC name is (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one.

Molecular Properties

• Compound Name: (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
• PubChem CID: 178189702
• Molecular Formula: C54H94O16
• Molecular Weight: 999.33 g/mol
• Exact Mass: 998.65
• IUPAC Name: (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
• SMILES: CCCC1(O)C(O)C(C)C/C=C\C=C/C(CC(C)O)CCC2OC3(CCC(C)C(C(C)C(O)CC)O3)C(C)C(OC(=O)/C=C\C(C)C(O)C(C)C(O)C(OC3CCC(O)C(C)O3)C(O)C(O)C1O)C2C
• InChI: InChI=1S/C54H94O16/c1-12-26-53(65)51(63)31(5)17-15-14-16-18-38(28-32(6)55)20-22-41-34(8)49(36(10)54(69-41)27-25-30(4)48(70-54)33(7)39(56)13-2)67-42(58)23-19-29(3)44(59)35(9)45(60)50(46(61)47(62)52(53)64)68-43-24-21-40(57)37(11)66-43/h14-16,18-19,23,29-41,43-52,55-57,59-65H,12-13,17,20-22,24-28H2,1-11H3/b15-14-,18-16-,23-19-
• InChIKey: ZJMNECRCNSUGSV-DQBFLSNASA-N
• XLogP: 4.60
• TPSA: 265.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.33
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

The IUPAC name of (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (CID 178189702) is (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one.

What is the SMILES notation for (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

The canonical SMILES for (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is CCCC1(O)C(O)C(C)C/C=C\C=C/C(CC(C)O)CCC2OC3(CCC(C)C(C(C)C(O)CC)O3)C(C)C(OC(=O)/C=C\C(C)C(O)C(C)C(O)C(OC3CCC(O)C(C)O3)C(O)C(O)C1O)C2C.

What is the InChIKey of (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

The InChIKey is ZJMNECRCNSUGSV-DQBFLSNASA-N. The full InChI is InChI=1S/C54H94O16/c1-12-26-53(65)51(63)31(5)17-15-14-16-18-38(28-32(6)55)20-22-41-34(8)49(36(10)54(69-41)27-25-30(4)48(70-54)33(7)39(56)13-2)67-42(58)23-19-29(3)44(59)35(9)45(60)50(46(61)47(62)52(53)64)68-43-24-21-40(57)37(11)66-43/h14-16,18-19,23,29-41,43-52,55-57,59-65H,12-13,17,20-22,24-28H2,1-11H3/b15-14-,18-16-,23-19-.

What are the key properties of (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

(4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one has a molecular weight of 999.33 g/mol, XLogP of 4.60, 9 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,18Z,20Z)-7,9,11,12,13,14,15-heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is sourced from PubChem (CID 178189702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).