(1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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 162887639

About (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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

(1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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 162887639) has the molecular formula C54H94O16 and a molecular weight of 999.33 g/mol. Its IUPAC name is (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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: (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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: 162887639
• Molecular Formula: C54H94O16
• Molecular Weight: 999.33 g/mol
• Exact Mass: 998.65
• IUPAC Name: (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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: CCC[C@@]1(O)[C@H](O)[C@@H](C)C/C=C\C=C/[C@@H](C[C@@H](C)O)CC[C@@H]2O[C@]3(CC[C@@H](C)[C@H]([C@H](C)[C@H](O)CC)O3)[C@H](C)[C@@H](OC(=O)/C=C\[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H](O[C@H]3CC[C@@H](O)[C@@H](C)O3)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]2C
• 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-/t29-,30+,31-,32+,33+,34+,35-,36+,37+,38+,39+,40+,41-,43-,44+,45-,46-,47-,48+,49-,50+,51+,52-,53+,54-/m0/s1
• InChIKey: ZJMNECRCNSUGSV-TWRMLWBZSA-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 (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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 (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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 162887639) is (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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 (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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 (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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 CCC[C@@]1(O)[C@H](O)[C@@H](C)C/C=C\C=C/[C@@H](C[C@@H](C)O)CC[C@@H]2O[C@]3(CC[C@@H](C)[C@H]([C@H](C)[C@H](O)CC)O3)[C@H](C)[C@@H](OC(=O)/C=C\[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H](O[C@H]3CC[C@@H](O)[C@@H](C)O3)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]2C.

What is the InChIKey of (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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-TWRMLWBZSA-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-/t29-,30+,31-,32+,33+,34+,35-,36+,37+,38+,39+,40+,41-,43-,44+,45-,46-,47-,48+,49-,50+,51+,52-,53+,54-/m0/s1.

What are the key properties of (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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?

(1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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 (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-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 162887639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).