26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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

C38H44O6S2 — CID 15472649

IUPAC26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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
SMILESOCCSCCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCCSCCO)Cc1cccc(c1O)C2
InChIInChI=1S/C38H44O6S2/c39-15-21-45-19-5-17-43-37-31-11-3-13-33(37)25-29-9-2-10-30(36(29)42)26-34-14-4-12-32(38(34)44-18-6-20-46-22-16-40)24-28-8-1-7-27(23-31)35(28)41/h1-4,7-14,39-42H,5-6,15-26H2
InChIKeyHUNSEGQHPJNQNT-UHFFFAOYSA-N
MW660.90 g/mol
LogP6.76
Rot. Bonds14

About 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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

26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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 (PubChem CID 15472649) has the molecular formula C38H44O6S2 and a molecular weight of 660.90 g/mol. Its IUPAC name is 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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.

Molecular Properties

Compound Name26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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
PubChem CID15472649
Molecular FormulaC38H44O6S2
Molecular Weight660.90 g/mol
Exact Mass660.26
IUPAC Name26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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
SMILESOCCSCCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCCSCCO)Cc1cccc(c1O)C2
InChIInChI=1S/C38H44O6S2/c39-15-21-45-19-5-17-43-37-31-11-3-13-33(37)25-29-9-2-10-30(36(29)42)26-34-14-4-12-32(38(34)44-18-6-20-46-22-16-40)24-28-8-1-7-27(23-31)35(28)41/h1-4,7-14,39-42H,5-6,15-26H2
InChIKeyHUNSEGQHPJNQNT-UHFFFAOYSA-N
XLogP6.76
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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 with MolForge

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Related Compounds

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
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
26,28-bis(2-aminoethoxy)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 11733953
26,28-bis(6-sulfanylhexoxy)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 102208403
26,28-bis(prop-2-ynoxy)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 15796496
3-[[26,27,28-tris(3-aminopropoxy)-25-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-dodecaenyl]oxy]propan-1-amine
CID 11158060
4-[[26,27,28-tris(3-cyanopropoxy)-25-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-dodecaenyl]oxy]butanenitrile
CID 22957564
26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]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 10772009
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
[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
(Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-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-dodecaenyl]oxy]ethylamino]pent-3-en-2-one
CID 11158170
3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-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-dodecaenyl]oxy]propane-1,2-diol
CID 10628105

Frequently Asked Questions

What is the IUPAC name of 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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?
The IUPAC name of 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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 15472649) is 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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.
What is the SMILES notation for 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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?
The canonical SMILES for 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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 is OCCSCCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCCSCCO)Cc1cccc(c1O)C2.
What is the InChIKey of 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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?
The InChIKey is HUNSEGQHPJNQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O6S2/c39-15-21-45-19-5-17-43-37-31-11-3-13-33(37)25-29-9-2-10-30(36(29)42)26-34-14-4-12-32(38(34)44-18-6-20-46-22-16-40)24-28-8-1-7-27(23-31)35(28)41/h1-4,7-14,39-42H,5-6,15-26H2.
What are the key properties of 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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?
26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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 has a molecular weight of 660.90 g/mol, XLogP of 6.76, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]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 is sourced from PubChem (CID 15472649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).