(27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene

C72H78O4 — CID 25023302

IUPAC(27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene
SMILESCCCCCCOc1ccc(-c2c3ccccc3c3cc4c5ccccc5c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5c6ccc(ccc7ccc(cc7)c2c3cc45)cc6)cc1OCCCCCC
InChIInChI=1S/C72H78O4/c1-5-9-13-21-43-73-65-41-39-55(47-67(65)75-45-23-15-11-7-3)71-59-27-19-17-25-57(59)61-49-62-58-26-18-20-28-60(58)72(56-40-42-66(74-44-22-14-10-6-2)68(48-56)76-46-24-16-12-8-4)70-54-37-33-52(34-38-54)30-29-51-31-35-53(36-32-51)69(71)63(61)50-64(62)70/h17-20,25-42,47-50H,5-16,21-24,43-46H2,1-4H3/b30-29-
InChIKeyTUQLWOPUEKUVPA-FLWNBWAVSA-N
MW1007.41 g/mol
LogP21.49
Rot. Bonds26

About (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene

(27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene (PubChem CID 25023302) has the molecular formula C72H78O4 and a molecular weight of 1007.41 g/mol. Its IUPAC name is (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene.

Molecular Properties

Compound Name(27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene
PubChem CID25023302
Molecular FormulaC72H78O4
Molecular Weight1007.41 g/mol
Exact Mass1006.59
IUPAC Name(27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene
SMILESCCCCCCOc1ccc(-c2c3ccccc3c3cc4c5ccccc5c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5c6ccc(ccc7ccc(cc7)c2c3cc45)cc6)cc1OCCCCCC
InChIInChI=1S/C72H78O4/c1-5-9-13-21-43-73-65-41-39-55(47-67(65)75-45-23-15-11-7-3)71-59-27-19-17-25-57(59)61-49-62-58-26-18-20-28-60(58)72(56-40-42-66(74-44-22-14-10-6-2)68(48-56)76-46-24-16-12-8-4)70-54-37-33-52(34-38-54)30-29-51-31-35-53(36-32-51)69(71)63(61)50-64(62)70/h17-20,25-42,47-50H,5-16,21-24,43-46H2,1-4H3/b30-29-
InChIKeyTUQLWOPUEKUVPA-FLWNBWAVSA-N
XLogP21.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.41
LogP ≤ 521.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene?
The IUPAC name of (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene (CID 25023302) is (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene.
What is the SMILES notation for (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene?
The canonical SMILES for (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene is CCCCCCOc1ccc(-c2c3ccccc3c3cc4c5ccccc5c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5c6ccc(ccc7ccc(cc7)c2c3cc45)cc6)cc1OCCCCCC.
What is the InChIKey of (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene?
The InChIKey is TUQLWOPUEKUVPA-FLWNBWAVSA-N. The full InChI is InChI=1S/C72H78O4/c1-5-9-13-21-43-73-65-41-39-55(47-67(65)75-45-23-15-11-7-3)71-59-27-19-17-25-57(59)61-49-62-58-26-18-20-28-60(58)72(56-40-42-66(74-44-22-14-10-6-2)68(48-56)76-46-24-16-12-8-4)70-54-37-33-52(34-38-54)30-29-51-31-35-53(36-32-51)69(71)63(61)50-64(62)70/h17-20,25-42,47-50H,5-16,21-24,43-46H2,1-4H3/b30-29-.
What are the key properties of (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene?
(27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene has a molecular weight of 1007.41 g/mol, XLogP of 21.49, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene is sourced from PubChem (CID 25023302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).