10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone

C50H64N16O17 — CID 88864807

About 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone

10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone (PubChem CID 88864807) has the molecular formula C50H64N16O17 and a molecular weight of 1161.16 g/mol. Its IUPAC name is 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone.

Molecular Properties

• Compound Name: 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone
• PubChem CID: 88864807
• Molecular Formula: C50H64N16O17
• Molecular Weight: 1161.16 g/mol
• Exact Mass: 1160.46
• IUPAC Name: 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone
• SMILES: O=C1NCCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc1c(=O)n3O)CCOCCN1CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC1)CC2
• InChI: InChI=1S/C50H64N16O17/c67-39-31-1-7-37(65(81)47(31)75)45(73)57-15-23-61-21-11-53-41(69)33-3-5-35(63(79)49(33)77)43(71)55-13-19-59(17-9-51-39)25-26-60-18-10-52-40(68)32-2-8-38(66(82)48(32)76)46(74)58-16-24-62(28-30-83-29-27-61)22-12-54-42(70)34-4-6-36(64(80)50(34)78)44(72)56-14-20-60/h1-8,79-82H,9-30H2,(H,51,67)(H,52,68)(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)
• InChIKey: XPLXSKIWSOUIQG-UHFFFAOYSA-N
• XLogP: -6.51
• TPSA: 423.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.16
LogP ≤ 5	-6.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone?

The IUPAC name of 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone (CID 88864807) is 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone.

What is the SMILES notation for 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone?

The canonical SMILES for 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone is O=C1NCCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc1c(=O)n3O)CCOCCN1CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC1)CC2.

What is the InChIKey of 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone?

The InChIKey is XPLXSKIWSOUIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N16O17/c67-39-31-1-7-37(65(81)47(31)75)45(73)57-15-23-61-21-11-53-41(69)33-3-5-35(63(79)49(33)77)43(71)55-13-19-59(17-9-51-39)25-26-60-18-10-52-40(68)32-2-8-38(66(82)48(32)76)46(74)58-16-24-62(28-30-83-29-27-61)22-12-54-42(70)34-4-6-36(64(80)50(34)78)44(72)56-14-20-60/h1-8,79-82H,9-30H2,(H,51,67)(H,52,68)(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74).

What are the key properties of 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone?

10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone has a molecular weight of 1161.16 g/mol, XLogP of -6.51, 0 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 10,29,41,57-tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone is sourced from PubChem (CID 88864807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).