25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde

C62H88O6 — CID 10396043

IUPAC25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde
SMILESCCCCCCCCOc1c2cccc1Cc1cc(C=O)cc(c1OCCCCCCCC)Cc1cccc(c1OCCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCCC)C2
InChIInChI=1S/C62H88O6/c1-5-9-13-17-21-25-35-65-59-51-31-29-32-52(59)44-56-40-50(48-64)42-58(62(56)68-38-28-24-20-16-12-8-4)46-54-34-30-33-53(60(54)66-36-26-22-18-14-10-6-2)45-57-41-49(47-63)39-55(43-51)61(57)67-37-27-23-19-15-11-7-3/h29-34,39-42,47-48H,5-28,35-38,43-46H2,1-4H3
InChIKeyXGCUYXWSAHGQTB-UHFFFAOYSA-N
MW929.38 g/mol
LogP16.95
Rot. Bonds34

About 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde

25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde (PubChem CID 10396043) has the molecular formula C62H88O6 and a molecular weight of 929.38 g/mol. Its IUPAC name is 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde.

Molecular Properties

Compound Name25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde
PubChem CID10396043
Molecular FormulaC62H88O6
Molecular Weight929.38 g/mol
Exact Mass928.66
IUPAC Name25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde
SMILESCCCCCCCCOc1c2cccc1Cc1cc(C=O)cc(c1OCCCCCCCC)Cc1cccc(c1OCCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCCC)C2
InChIInChI=1S/C62H88O6/c1-5-9-13-17-21-25-35-65-59-51-31-29-32-52(59)44-56-40-50(48-64)42-58(62(56)68-38-28-24-20-16-12-8-4)46-54-34-30-33-53(60(54)66-36-26-22-18-14-10-6-2)45-57-41-49(47-63)39-55(43-51)61(57)67-37-27-23-19-15-11-7-3/h29-34,39-42,47-48H,5-28,35-38,43-46H2,1-4H3
InChIKeyXGCUYXWSAHGQTB-UHFFFAOYSA-N
XLogP16.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.38
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde with MolForge

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Related Compounds

25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
CID 159756951
CID 159756951
CID 167539754
CID 167539754
3,4,5-trihexoxybenzaldehyde
CID 15316903
5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 50923338
5-[(Z)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101411586
17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
CID 15444483
[25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol
CID 101214046
CID 157143291
CID 157143291
5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101413618
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
CID 102592322
3,5-didodecoxybenzaldehyde
CID 23127431

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde?
The IUPAC name of 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde (CID 10396043) is 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde.
What is the SMILES notation for 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde?
The canonical SMILES for 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde is CCCCCCCCOc1c2cccc1Cc1cc(C=O)cc(c1OCCCCCCCC)Cc1cccc(c1OCCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCCC)C2.
What is the InChIKey of 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde?
The InChIKey is XGCUYXWSAHGQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H88O6/c1-5-9-13-17-21-25-35-65-59-51-31-29-32-52(59)44-56-40-50(48-64)42-58(62(56)68-38-28-24-20-16-12-8-4)46-54-34-30-33-53(60(54)66-36-26-22-18-14-10-6-2)45-57-41-49(47-63)39-55(43-51)61(57)67-37-27-23-19-15-11-7-3/h29-34,39-42,47-48H,5-28,35-38,43-46H2,1-4H3.
What are the key properties of 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde?
25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde has a molecular weight of 929.38 g/mol, XLogP of 16.95, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde is sourced from PubChem (CID 10396043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).