3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone

C66H56O12 — CID 101139016

IUPAC3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone
SMILESO=C1C=C2Cc3cccc4c3OCCCCCOc3c5cccc3CC3=CC(=O)C=C(Cc6cccc(c6OCCCCCOc6c(cccc6CC6=CC(=O)C=C(C4)C6=O)CC(=C1)C2=O)CC1=CC(=O)C=C(C5)C1=O)C3=O
InChIInChI=1S/C66H56O12/c67-55-31-47-23-39-11-7-12-40-24-48-32-56(68)36-52(60(48)72)28-44-16-9-15-43(27-51(35-55)59(47)71)65(44)77-21-5-2-6-22-78-66-45-17-10-18-46(66)30-54-38-58(70)34-50(62(54)74)26-42-14-8-13-41(25-49-33-57(69)37-53(29-45)61(49)73)64(42)76-20-4-1-3-19-75-63(39)40/h7-18,31-38H,1-6,19-30H2
InChIKeyAJTGVVBTEGPZSK-UHFFFAOYSA-N
MW1041.16 g/mol
LogP9.04
Rot. Bonds

About 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone

3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone (PubChem CID 101139016) has the molecular formula C66H56O12 and a molecular weight of 1041.16 g/mol. Its IUPAC name is 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone.

Molecular Properties

Compound Name3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone
PubChem CID101139016
Molecular FormulaC66H56O12
Molecular Weight1041.16 g/mol
Exact Mass1040.38
IUPAC Name3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone
SMILESO=C1C=C2Cc3cccc4c3OCCCCCOc3c5cccc3CC3=CC(=O)C=C(Cc6cccc(c6OCCCCCOc6c(cccc6CC6=CC(=O)C=C(C4)C6=O)CC(=C1)C2=O)CC1=CC(=O)C=C(C5)C1=O)C3=O
InChIInChI=1S/C66H56O12/c67-55-31-47-23-39-11-7-12-40-24-48-32-56(68)36-52(60(48)72)28-44-16-9-15-43(27-51(35-55)59(47)71)65(44)77-21-5-2-6-22-78-66-45-17-10-18-46(66)30-54-38-58(70)34-50(62(54)74)26-42-14-8-13-41(25-49-33-57(69)37-53(29-45)61(49)73)64(42)76-20-4-1-3-19-75-63(39)40/h7-18,31-38H,1-6,19-30H2
InChIKeyAJTGVVBTEGPZSK-UHFFFAOYSA-N
XLogP9.04
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.16
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone?
The IUPAC name of 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone (CID 101139016) is 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone.
What is the SMILES notation for 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone?
The canonical SMILES for 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone is O=C1C=C2Cc3cccc4c3OCCCCCOc3c5cccc3CC3=CC(=O)C=C(Cc6cccc(c6OCCCCCOc6c(cccc6CC6=CC(=O)C=C(C4)C6=O)CC(=C1)C2=O)CC1=CC(=O)C=C(C5)C1=O)C3=O.
What is the InChIKey of 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone?
The InChIKey is AJTGVVBTEGPZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56O12/c67-55-31-47-23-39-11-7-12-40-24-48-32-56(68)36-52(60(48)72)28-44-16-9-15-43(27-51(35-55)59(47)71)65(44)77-21-5-2-6-22-78-66-45-17-10-18-46(66)30-54-38-58(70)34-50(62(54)74)26-42-14-8-13-41(25-49-33-57(69)37-53(29-45)61(49)73)64(42)76-20-4-1-3-19-75-63(39)40/h7-18,31-38H,1-6,19-30H2.
What are the key properties of 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone?
3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone has a molecular weight of 1041.16 g/mol, XLogP of 9.04, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone is sourced from PubChem (CID 101139016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).