4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene

C48H56O12 — CID 71734980

IUPAC4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene
SMILESC=CCOc1c(OC)cc2c(c1OC)Cc1cc(OC)c(OCC=C)c(OC)c1Cc1cc(OC)c(OCC=C)c(OC)c1Cc1cc(OC)c(OCC=C)c(OC)c1C2
InChIInChI=1S/C48H56O12/c1-13-17-57-45-37(49-5)25-29-22-34-31(27-39(51-7)47(42(34)54-10)59-19-15-3)24-36-32(28-40(52-8)48(44(36)56-12)60-20-16-4)23-35-30(21-33(29)41(45)53-9)26-38(50-6)46(43(35)55-11)58-18-14-2/h13-16,25-28H,1-4,17-24H2,5-12H3
InChIKeyLBAGKZRLNUMUEZ-UHFFFAOYSA-N
MW824.96 g/mol
LogP8.69
Rot. Bonds20

About 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene

4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene (PubChem CID 71734980) has the molecular formula C48H56O12 and a molecular weight of 824.96 g/mol. Its IUPAC name is 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene.

Molecular Properties

Compound Name4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene
PubChem CID71734980
Molecular FormulaC48H56O12
Molecular Weight824.96 g/mol
Exact Mass824.38
IUPAC Name4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene
SMILESC=CCOc1c(OC)cc2c(c1OC)Cc1cc(OC)c(OCC=C)c(OC)c1Cc1cc(OC)c(OCC=C)c(OC)c1Cc1cc(OC)c(OCC=C)c(OC)c1C2
InChIInChI=1S/C48H56O12/c1-13-17-57-45-37(49-5)25-29-22-34-31(27-39(51-7)47(42(34)54-10)59-19-15-3)24-36-32(28-40(52-8)48(44(36)56-12)60-20-16-4)23-35-30(21-33(29)41(45)53-9)26-38(50-6)46(43(35)55-11)58-18-14-2/h13-16,25-28H,1-4,17-24H2,5-12H3
InChIKeyLBAGKZRLNUMUEZ-UHFFFAOYSA-N
XLogP8.69
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene with MolForge

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Related Compounds

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3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
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3-iodo-5-methoxy-4-prop-2-enoxybenzamide
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CID 11160335
5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline
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4,5,12,13,19,20-hexamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 4140999
5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentakis(prop-2-enoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 14932372
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Frequently Asked Questions

What is the IUPAC name of 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene?
The IUPAC name of 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene (CID 71734980) is 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene.
What is the SMILES notation for 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene?
The canonical SMILES for 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene is C=CCOc1c(OC)cc2c(c1OC)Cc1cc(OC)c(OCC=C)c(OC)c1Cc1cc(OC)c(OCC=C)c(OC)c1Cc1cc(OC)c(OCC=C)c(OC)c1C2.
What is the InChIKey of 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene?
The InChIKey is LBAGKZRLNUMUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O12/c1-13-17-57-45-37(49-5)25-29-22-34-31(27-39(51-7)47(42(34)54-10)59-19-15-3)24-36-32(28-40(52-8)48(44(36)56-12)60-20-16-4)23-35-30(21-33(29)41(45)53-9)26-38(50-6)46(43(35)55-11)58-18-14-2/h13-16,25-28H,1-4,17-24H2,5-12H3.
What are the key properties of 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene?
4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene has a molecular weight of 824.96 g/mol, XLogP of 8.69, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene is sourced from PubChem (CID 71734980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).