N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide

C99H166N2O70 — CID 177397291

About N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide

N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide (PubChem CID 177397291) has the molecular formula C99H166N2O70 and a molecular weight of 2504.36 g/mol. Its IUPAC name is N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide.

Molecular Properties

• Compound Name: N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide
• PubChem CID: 177397291
• Molecular Formula: C99H166N2O70
• Molecular Weight: 2504.36 g/mol
• Exact Mass: 2502.95
• IUPAC Name: N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide
• SMILES: O=C(CC(=O)NCCCCCCCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)NCCCCCCCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
• InChI: InChI=1S/C99H166N2O70/c102-16-30-74-48(120)62(134)90(148-30)164-78-34(20-106)152-94(66(138)52(78)124)168-82-38(24-110)156-98(70(142)56(82)128)170-84-40(26-112)154-96(68(140)54(84)126)166-80-36(22-108)150-92(64(136)50(80)122)162-76-32(18-104)146-88(60(132)46(76)118)158-72-28(144-86(160-74)58(130)44(72)116)11-7-3-1-5-9-13-100-42(114)15-43(115)101-14-10-6-2-4-8-12-29-73-45(117)59(131)87(145-29)161-75-31(17-103)149-91(63(135)49(75)121)165-79-35(21-107)153-95(67(139)53(79)125)169-83-39(25-111)157-99(71(143)57(83)129)171-85-41(27-113)155-97(69(141)55(85)127)167-81-37(23-109)151-93(65(137)51(81)123)163-77-33(19-105)147-89(159-73)61(133)47(77)119/h28-41,44-99,102-113,116-143H,1-27H2,(H,100,114)(H,101,115)
• InChIKey: MVRBYIPOLIZJMT-UHFFFAOYSA-N
• XLogP: -26.13
• TPSA: 1125.84 Ų
• H-Bond Donors: 42
• H-Bond Acceptors: 70
• Rotatable Bonds: 30
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2504.36
LogP ≤ 5	-26.13
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	70

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide?

The IUPAC name of N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide (CID 177397291) is N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide.

What is the SMILES notation for N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide?

The canonical SMILES for N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide is O=C(CC(=O)NCCCCCCCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)NCCCCCCCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.

What is the InChIKey of N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide?

The InChIKey is MVRBYIPOLIZJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H166N2O70/c102-16-30-74-48(120)62(134)90(148-30)164-78-34(20-106)152-94(66(138)52(78)124)168-82-38(24-110)156-98(70(142)56(82)128)170-84-40(26-112)154-96(68(140)54(84)126)166-80-36(22-108)150-92(64(136)50(80)122)162-76-32(18-104)146-88(60(132)46(76)118)158-72-28(144-86(160-74)58(130)44(72)116)11-7-3-1-5-9-13-100-42(114)15-43(115)101-14-10-6-2-4-8-12-29-73-45(117)59(131)87(145-29)161-75-31(17-103)149-91(63(135)49(75)121)165-79-35(21-107)153-95(67(139)53(79)125)169-83-39(25-111)157-99(71(143)57(83)129)171-85-41(27-113)155-97(69(141)55(85)127)167-81-37(23-109)151-93(65(137)51(81)123)163-77-33(19-105)147-89(159-73)61(133)47(77)119/h28-41,44-99,102-113,116-143H,1-27H2,(H,100,114)(H,101,115).

What are the key properties of N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide?

N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide has a molecular weight of 2504.36 g/mol, XLogP of -26.13, 30 rotatable bonds, 42 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[7-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]heptyl]propanediamide is sourced from PubChem (CID 177397291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).