(1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol

C38H66N2O30 — CID 141455490

About (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol

(1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol (PubChem CID 141455490) has the molecular formula C38H66N2O30 and a molecular weight of 1030.93 g/mol. Its IUPAC name is (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol.

Molecular Properties

• Compound Name: (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol
• PubChem CID: 141455490
• Molecular Formula: C38H66N2O30
• Molecular Weight: 1030.93 g/mol
• Exact Mass: 1030.37
• IUPAC Name: (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol
• SMILES: NCC(N)OC1C(O)[C@@H]2O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O2)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C1O
• InChI: InChI=1S/C38H66N2O30/c39-1-14(40)64-32-25(57)38-63-13(7-46)31(32)70-37-24(56)19(51)29(11(5-44)62-37)68-35-22(54)17(49)27(9(3-42)60-35)66-33-20(52)15(47)26(8(2-41)58-33)65-34-21(53)16(48)28(10(4-43)59-34)67-36-23(55)18(50)30(69-38)12(6-45)61-36/h8-38,41-57H,1-7,39-40H2/t8-,9-,10-,11-,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-/m1/s1
• InChIKey: SRSGHSUKUBFRPI-KITLNWBBSA-N
• XLogP: -13.79
• TPSA: 515.94 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.93
LogP ≤ 5	-13.79
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol?

The IUPAC name of (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol (CID 141455490) is (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol.

What is the SMILES notation for (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol?

The canonical SMILES for (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol is NCC(N)OC1C(O)[C@@H]2O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O2)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C1O.

What is the InChIKey of (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol?

The InChIKey is SRSGHSUKUBFRPI-KITLNWBBSA-N. The full InChI is InChI=1S/C38H66N2O30/c39-1-14(40)64-32-25(57)38-63-13(7-46)31(32)70-37-24(56)19(51)29(11(5-44)62-37)68-35-22(54)17(49)27(9(3-42)60-35)66-33-20(52)15(47)26(8(2-41)58-33)65-34-21(53)16(48)28(10(4-43)59-34)67-36-23(55)18(50)30(69-38)12(6-45)61-36/h8-38,41-57H,1-7,39-40H2/t8-,9-,10-,11-,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-/m1/s1.

What are the key properties of (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol?

(1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol has a molecular weight of 1030.93 g/mol, XLogP of -13.79, 9 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R)-41-(1,2-diaminoethoxy)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol is sourced from PubChem (CID 141455490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).