(1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene

C54H40O2 — CID 99695420

IUPAC(1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene
SMILESCc1c2c(c(C)c3c(C)c4c(c(C)c13)[C@@]1(c3ccccc3)O[C@@]4(c3ccccc3)c3ccccc31)[C@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C54H40O2/c1-33-45-34(2)49-50(54(40-27-15-8-16-28-40)44-32-20-19-31-43(44)53(49,56-54)39-25-13-7-14-26-39)36(4)46(45)35(3)48-47(33)51(37-21-9-5-10-22-37)41-29-17-18-30-42(41)52(48,55-51)38-23-11-6-12-24-38/h5-32H,1-4H3/t51-,52-,53+,54+
InChIKeyWRJFGRVJKUNGJO-POKUGKDQSA-N
MW720.91 g/mol
LogP11.93
Rot. Bonds4

About (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene

(1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene (PubChem CID 99695420) has the molecular formula C54H40O2 and a molecular weight of 720.91 g/mol. Its IUPAC name is (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene.

Molecular Properties

Compound Name(1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene
PubChem CID99695420
Molecular FormulaC54H40O2
Molecular Weight720.91 g/mol
Exact Mass720.30
IUPAC Name(1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene
SMILESCc1c2c(c(C)c3c(C)c4c(c(C)c13)[C@@]1(c3ccccc3)O[C@@]4(c3ccccc3)c3ccccc31)[C@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C54H40O2/c1-33-45-34(2)49-50(54(40-27-15-8-16-28-40)44-32-20-19-31-43(44)53(49,56-54)39-25-13-7-14-26-39)36(4)46(45)35(3)48-47(33)51(37-21-9-5-10-22-37)41-29-17-18-30-42(41)52(48,55-51)38-23-11-6-12-24-38/h5-32H,1-4H3/t51-,52-,53+,54+
InChIKeyWRJFGRVJKUNGJO-POKUGKDQSA-N
XLogP11.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene?
The IUPAC name of (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene (CID 99695420) is (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene.
What is the SMILES notation for (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene?
The canonical SMILES for (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene is Cc1c2c(c(C)c3c(C)c4c(c(C)c13)[C@@]1(c3ccccc3)O[C@@]4(c3ccccc3)c3ccccc31)[C@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene?
The InChIKey is WRJFGRVJKUNGJO-POKUGKDQSA-N. The full InChI is InChI=1S/C54H40O2/c1-33-45-34(2)49-50(54(40-27-15-8-16-28-40)44-32-20-19-31-43(44)53(49,56-54)39-25-13-7-14-26-39)36(4)46(45)35(3)48-47(33)51(37-21-9-5-10-22-37)41-29-17-18-30-42(41)52(48,55-51)38-23-11-6-12-24-38/h5-32H,1-4H3/t51-,52-,53+,54+.
What are the key properties of (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene?
(1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene has a molecular weight of 720.91 g/mol, XLogP of 11.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,14S,20R)-3,5,16,18-tetramethyl-1,7,14,20-tetraphenyl-27,28-dioxaoctacyclo[18.6.1.17,14.02,19.04,17.06,15.08,13.021,26]octacosa-2(19),3,5,8,10,12,15,17,21,23,25-undecaene is sourced from PubChem (CID 99695420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).