26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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

C30H28O4S4 — CID 11319192

IUPAC26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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
SMILESCCCOc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1OCCC)Sc1cccc(c1O)S2
InChIInChI=1S/C30H28O4S4/c1-3-17-33-29-23-13-7-14-24(29)36-20-10-6-12-22(28(20)32)38-26-16-8-15-25(30(26)34-18-4-2)37-21-11-5-9-19(35-23)27(21)31/h5-16,31-32H,3-4,17-18H2,1-2H3
InChIKeyVCMPGPNZLKZDAZ-UHFFFAOYSA-N
MW580.82 g/mol
LogP9.59
Rot. Bonds6

About 26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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-dipropoxy-2,8,14,20-tetrathiapentacyclo[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 11319192) has the molecular formula C30H28O4S4 and a molecular weight of 580.82 g/mol. Its IUPAC name is 26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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-dipropoxy-2,8,14,20-tetrathiapentacyclo[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 CID11319192
Molecular FormulaC30H28O4S4
Molecular Weight580.82 g/mol
Exact Mass580.09
IUPAC Name26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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
SMILESCCCOc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1OCCC)Sc1cccc(c1O)S2
InChIInChI=1S/C30H28O4S4/c1-3-17-33-29-23-13-7-14-24(29)36-20-10-6-12-22(28(20)32)38-26-16-8-15-25(30(26)34-18-4-2)37-21-11-5-9-19(35-23)27(21)31/h5-16,31-32H,3-4,17-18H2,1-2H3
InChIKeyVCMPGPNZLKZDAZ-UHFFFAOYSA-N
XLogP9.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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-dipropoxy-2,8,14,20-tetrathiapentacyclo[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-dipropoxy-2,8,14,20-tetrathiapentacyclo[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 11319192) is 26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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-dipropoxy-2,8,14,20-tetrathiapentacyclo[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-dipropoxy-2,8,14,20-tetrathiapentacyclo[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 CCCOc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1OCCC)Sc1cccc(c1O)S2.
What is the InChIKey of 26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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 VCMPGPNZLKZDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4S4/c1-3-17-33-29-23-13-7-14-24(29)36-20-10-6-12-22(28(20)32)38-26-16-8-15-25(30(26)34-18-4-2)37-21-11-5-9-19(35-23)27(21)31/h5-16,31-32H,3-4,17-18H2,1-2H3.
What are the key properties of 26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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-dipropoxy-2,8,14,20-tetrathiapentacyclo[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 580.82 g/mol, XLogP of 9.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[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 11319192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).