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

C40H48O4S2 — CID 102208403

IUPAC26,28-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
SMILESOc1c2cccc1Cc1cccc(c1OCCCCCCS)Cc1cccc(c1O)Cc1cccc(c1OCCCCCCS)C2
InChIInChI=1S/C40H48O4S2/c41-37-29-13-9-15-31(37)27-35-19-12-20-36(40(35)44-22-6-2-4-8-24-46)28-32-16-10-14-30(38(32)42)26-34-18-11-17-33(25-29)39(34)43-21-5-1-3-7-23-45/h9-20,41-42,45-46H,1-8,21-28H2
InChIKeyKTIXRLHJIJFGBR-UHFFFAOYSA-N
MW656.95 g/mol
LogP9.51
Rot. Bonds14

About 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

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 (PubChem CID 102208403) has the molecular formula C40H48O4S2 and a molecular weight of 656.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name26,28-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
PubChem CID102208403
Molecular FormulaC40H48O4S2
Molecular Weight656.95 g/mol
Exact Mass656.30
IUPAC Name26,28-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
SMILESOc1c2cccc1Cc1cccc(c1OCCCCCCS)Cc1cccc(c1O)Cc1cccc(c1OCCCCCCS)C2
InChIInChI=1S/C40H48O4S2/c41-37-29-13-9-15-31(37)27-35-19-12-20-36(40(35)44-22-6-2-4-8-24-46)28-32-16-10-14-30(38(32)42)26-34-18-11-17-33(25-29)39(34)43-21-5-1-3-7-23-45/h9-20,41-42,45-46H,1-8,21-28H2
InChIKeyKTIXRLHJIJFGBR-UHFFFAOYSA-N
XLogP9.51
TPSA58.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.95
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1c2cccc1Cc1cccc(c1OCCCCCCS)Cc1cccc(c1O)Cc1cccc(c1OCCCCCCS)C2.
What is the InChIKey of 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?
The InChIKey is KTIXRLHJIJFGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O4S2/c41-37-29-13-9-15-31(37)27-35-19-12-20-36(40(35)44-22-6-2-4-8-24-46)28-32-16-10-14-30(38(32)42)26-34-18-11-17-33(25-29)39(34)43-21-5-1-3-7-23-45/h9-20,41-42,45-46H,1-8,21-28H2.
What are the key properties of 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?
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 has a molecular weight of 656.95 g/mol, XLogP of 9.51, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102208403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).