4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene

C45H50O10 — CID 50940580

IUPAC4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene
SMILESCOc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2
InChIInChI=1S/C45H50O10/c1-46-36-16-27-12-29-19-41(51-6)31(21-40(29)50-5)14-33-23-45(55-10)35(25-44(33)54-9)15-34-24-42(52-7)32(22-43(34)53-8)13-30-20-38(48-3)28(18-39(30)49-4)11-26(36)17-37(27)47-2/h16-25H,11-15H2,1-10H3
InChIKeyHJDHAGKELBPBLT-UHFFFAOYSA-N
MW750.89 g/mol
LogP8.04
Rot. Bonds10

About 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene

4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene (PubChem CID 50940580) has the molecular formula C45H50O10 and a molecular weight of 750.89 g/mol. Its IUPAC name is 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene.

Molecular Properties

Compound Name4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene
PubChem CID50940580
Molecular FormulaC45H50O10
Molecular Weight750.89 g/mol
Exact Mass750.34
IUPAC Name4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene
SMILESCOc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2
InChIInChI=1S/C45H50O10/c1-46-36-16-27-12-29-19-41(51-6)31(21-40(29)50-5)14-33-23-45(55-10)35(25-44(33)54-9)15-34-24-42(52-7)32(22-43(34)53-8)13-30-20-38(48-3)28(18-39(30)49-4)11-26(36)17-37(27)47-2/h16-25H,11-15H2,1-10H3
InChIKeyHJDHAGKELBPBLT-UHFFFAOYSA-N
XLogP8.04
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene?
The IUPAC name of 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene (CID 50940580) is 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene.
What is the SMILES notation for 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene?
The canonical SMILES for 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene is COc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.
What is the InChIKey of 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene?
The InChIKey is HJDHAGKELBPBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50O10/c1-46-36-16-27-12-29-19-41(51-6)31(21-40(29)50-5)14-33-23-45(55-10)35(25-44(33)54-9)15-34-24-42(52-7)32(22-43(34)53-8)13-30-20-38(48-3)28(18-39(30)49-4)11-26(36)17-37(27)47-2/h16-25H,11-15H2,1-10H3.
What are the key properties of 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene?
4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene has a molecular weight of 750.89 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene is sourced from PubChem (CID 50940580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).