(1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one

C40H64O31 — CID 25228760

About (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one

(1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one (PubChem CID 25228760) has the molecular formula C40H64O31 and a molecular weight of 1040.92 g/mol. Its IUPAC name is (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one.

Molecular Properties

• Compound Name: (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one
• PubChem CID: 25228760
• Molecular Formula: C40H64O31
• Molecular Weight: 1040.92 g/mol
• Exact Mass: 1040.34
• IUPAC Name: (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one
• SMILES: O=C1CCOC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6COC1)O[C@@H]5CO)O[C@@H]4CO
• InChI: InChI=1S/C40H64O31/c41-3-11-29-19(48)25(54)37(62-11)70-33-15-8-58-2-1-10(45)7-59-9-16-34(22(51)28(57)40(65-16)69-32-14(6-44)61-36(66-29)24(53)18(32)47)71-38-26(55)20(49)30(12(4-42)63-38)67-35-23(52)17(46)31(13(5-43)60-35)68-39(64-15)27(56)21(33)50/h11-44,46-57H,1-9H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
• InChIKey: RGGWYEGJFNTWDD-UFGCEFMBSA-N
• XLogP: -12.03
• TPSA: 469.97 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.92
LogP ≤ 5	-12.03
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one?

The IUPAC name of (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one (CID 25228760) is (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one.

What is the SMILES notation for (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one?

The canonical SMILES for (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one is O=C1CCOC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6COC1)O[C@@H]5CO)O[C@@H]4CO.

What is the InChIKey of (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one?

The InChIKey is RGGWYEGJFNTWDD-UFGCEFMBSA-N. The full InChI is InChI=1S/C40H64O31/c41-3-11-29-19(48)25(54)37(62-11)70-33-15-8-58-2-1-10(45)7-59-9-16-34(22(51)28(57)40(65-16)69-32-14(6-44)61-36(66-29)24(53)18(32)47)71-38-26(55)20(49)30(12(4-42)63-38)67-35-23(52)17(46)31(13(5-43)60-35)68-39(64-15)27(56)21(33)50/h11-44,46-57H,1-9H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1.

What are the key properties of (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one?

(1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one has a molecular weight of 1040.92 g/mol, XLogP of -12.03, 4 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one is sourced from PubChem (CID 25228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).