(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol

C70H119N7O42 — CID 10964382

About (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol (PubChem CID 10964382) has the molecular formula C70H119N7O42 and a molecular weight of 1730.73 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol.

Molecular Properties

• Compound Name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
• PubChem CID: 10964382
• Molecular Formula: C70H119N7O42
• Molecular Weight: 1730.73 g/mol
• Exact Mass: 1729.74
• IUPAC Name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
• SMILES: NOC/C=C/CO[C@H]1[C@H]2O[C@H]3[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]4[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]5[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]6[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]7[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]8[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@@H]([C@@H]1O)[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C70H119N7O42/c71-99-22-8-1-15-92-57-43(85)50-36(29-78)106-64(57)113-51-37(30-79)107-66(58(44(51)86)93-16-2-9-23-100-72)115-53-39(32-81)109-68(60(46(53)88)95-18-4-11-25-102-74)117-55-41(34-83)111-70(62(48(55)90)97-20-6-13-27-104-76)119-56-42(35-84)112-69(63(49(56)91)98-21-7-14-28-105-77)118-54-40(33-82)110-67(61(47(54)89)96-19-5-12-26-103-75)116-52-38(31-80)108-65(114-50)59(45(52)87)94-17-3-10-24-101-73/h1-14,36-70,78-91H,15-35,71-77H2/b8-1+,9-2+,10-3+,11-4+,12-5+,13-6+,14-7+/t36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1
• InChIKey: PBGOBZIZOUUJBC-DOYLUCRXSA-N
• XLogP: -11.94
• TPSA: 723.80 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 49
• Rotatable Bonds: 42
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.73
LogP ≤ 5	-11.94
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol?

The IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol (CID 10964382) is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol.

What is the SMILES notation for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol?

The canonical SMILES for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol is NOC/C=C/CO[C@H]1[C@H]2O[C@H]3[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]4[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]5[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]6[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]7[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@H]8[C@H](O)[C@@H](OC/C=C/CON)[C@@H](O[C@@H]([C@@H]1O)[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.

What is the InChIKey of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol?

The InChIKey is PBGOBZIZOUUJBC-DOYLUCRXSA-N. The full InChI is InChI=1S/C70H119N7O42/c71-99-22-8-1-15-92-57-43(85)50-36(29-78)106-64(57)113-51-37(30-79)107-66(58(44(51)86)93-16-2-9-23-100-72)115-53-39(32-81)109-68(60(46(53)88)95-18-4-11-25-102-74)117-55-41(34-83)111-70(62(48(55)90)97-20-6-13-27-104-76)119-56-42(35-84)112-69(63(49(56)91)98-21-7-14-28-105-77)118-54-40(33-82)110-67(61(47(54)89)96-19-5-12-26-103-75)116-52-38(31-80)108-65(114-50)59(45(52)87)94-17-3-10-24-101-73/h1-14,36-70,78-91H,15-35,71-77H2/b8-1+,9-2+,10-3+,11-4+,12-5+,13-6+,14-7+/t36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1.

What are the key properties of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol?

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol has a molecular weight of 1730.73 g/mol, XLogP of -11.94, 42 rotatable bonds, 21 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptakis[(E)-4-aminooxybut-2-enoxy]-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol is sourced from PubChem (CID 10964382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).