(27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate

C41H42O6S — CID 101449058

IUPAC(27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate
SMILESCCCOc1c2cccc1Cc1cccc(c1OS(=O)(=O)c1ccc(C)cc1)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIInChI=1S/C41H42O6S/c1-4-22-45-39-31-12-7-14-33(39)26-35-16-9-17-36(41(35)47-48(43,44)37-20-18-28(3)19-21-37)27-34-15-8-13-32(40(34)46-23-5-2)25-30-11-6-10-29(24-31)38(30)42/h6-21,42H,4-5,22-27H2,1-3H3
InChIKeyRZTMSDCHCWGEFM-UHFFFAOYSA-N
MW662.85 g/mol
LogP8.72
Rot. Bonds9

About (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate

(27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate (PubChem CID 101449058) has the molecular formula C41H42O6S and a molecular weight of 662.85 g/mol. Its IUPAC name is (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate
PubChem CID101449058
Molecular FormulaC41H42O6S
Molecular Weight662.85 g/mol
Exact Mass662.27
IUPAC Name(27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate
SMILESCCCOc1c2cccc1Cc1cccc(c1OS(=O)(=O)c1ccc(C)cc1)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIInChI=1S/C41H42O6S/c1-4-22-45-39-31-12-7-14-33(39)26-35-16-9-17-36(41(35)47-48(43,44)37-20-18-28(3)19-21-37)27-34-15-8-13-32(40(34)46-23-5-2)25-30-11-6-10-29(24-31)38(30)42/h6-21,42H,4-5,22-27H2,1-3H3
InChIKeyRZTMSDCHCWGEFM-UHFFFAOYSA-N
XLogP8.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate with MolForge

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Related Compounds

5,11-dibromo-26,28-dipropoxypentacyclo[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-25,27-diol
CID 11828505
26,28-bis(2-chloroethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 86082596
11,23-bis(4-ethenylphenyl)-26,28-dipropoxypentacyclo[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-25,27-diol
CID 10628603
11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[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-25,27-diol
CID 135490986
26,28-bis(4-chlorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 135163291
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
(25,26,27,28-tetrapropoxy-5-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-dodecaenyl)methanol
CID 101010259
5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[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
CID 101365936
diphenyl-(25,26,27,28-tetrapropoxy-5-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-dodecaenyl)phosphane
CID 15523207
4-bromo-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 102600959
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
tetrasodium;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-5,11,17,23-tetrasulfonate
CID 132546783

Frequently Asked Questions

What is the IUPAC name of (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate?
The IUPAC name of (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate (CID 101449058) is (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate.
What is the SMILES notation for (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate?
The canonical SMILES for (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate is CCCOc1c2cccc1Cc1cccc(c1OS(=O)(=O)c1ccc(C)cc1)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2.
What is the InChIKey of (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate?
The InChIKey is RZTMSDCHCWGEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42O6S/c1-4-22-45-39-31-12-7-14-33(39)26-35-16-9-17-36(41(35)47-48(43,44)37-20-18-28(3)19-21-37)27-34-15-8-13-32(40(34)46-23-5-2)25-30-11-6-10-29(24-31)38(30)42/h6-21,42H,4-5,22-27H2,1-3H3.
What are the key properties of (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate?
(27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate has a molecular weight of 662.85 g/mol, XLogP of 8.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (27-hydroxy-26,28-dipropoxy-25-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) 4-methylbenzenesulfonate is sourced from PubChem (CID 101449058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).