26,27,28-tripropoxy-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-dodecaen-25-ol

C33H34O4S4 — CID 23583668

IUPAC26,27,28-tripropoxy-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-dodecaen-25-ol
SMILESCCCOc1c2cccc1Sc1cccc(c1OCCC)Sc1cccc(c1OCCC)Sc1cccc(c1O)S2
InChIInChI=1S/C33H34O4S4/c1-4-19-35-31-24-13-8-15-26(31)40-28-17-10-18-29(33(28)37-21-6-3)41-27-16-9-14-25(32(27)36-20-5-2)39-23-12-7-11-22(38-24)30(23)34/h7-18,34H,4-6,19-21H2,1-3H3
InChIKeyQVEJQKMPMJKFIT-UHFFFAOYSA-N
MW622.90 g/mol
LogP10.68
Rot. Bonds9

About 26,27,28-tripropoxy-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-dodecaen-25-ol

26,27,28-tripropoxy-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-dodecaen-25-ol (PubChem CID 23583668) has the molecular formula C33H34O4S4 and a molecular weight of 622.90 g/mol. Its IUPAC name is 26,27,28-tripropoxy-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-dodecaen-25-ol.

Molecular Properties

Compound Name26,27,28-tripropoxy-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-dodecaen-25-ol
PubChem CID23583668
Molecular FormulaC33H34O4S4
Molecular Weight622.90 g/mol
Exact Mass622.13
IUPAC Name26,27,28-tripropoxy-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-dodecaen-25-ol
SMILESCCCOc1c2cccc1Sc1cccc(c1OCCC)Sc1cccc(c1OCCC)Sc1cccc(c1O)S2
InChIInChI=1S/C33H34O4S4/c1-4-19-35-31-24-13-8-15-26(31)40-28-17-10-18-29(33(28)37-21-6-3)41-27-16-9-14-25(32(27)36-20-5-2)39-23-12-7-11-22(38-24)30(23)34/h7-18,34H,4-6,19-21H2,1-3H3
InChIKeyQVEJQKMPMJKFIT-UHFFFAOYSA-N
XLogP10.68
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 26,27,28-tripropoxy-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-dodecaen-25-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,27,28-tripropoxy-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-dodecaen-25-ol?
The IUPAC name of 26,27,28-tripropoxy-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-dodecaen-25-ol (CID 23583668) is 26,27,28-tripropoxy-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-dodecaen-25-ol.
What is the SMILES notation for 26,27,28-tripropoxy-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-dodecaen-25-ol?
The canonical SMILES for 26,27,28-tripropoxy-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-dodecaen-25-ol is CCCOc1c2cccc1Sc1cccc(c1OCCC)Sc1cccc(c1OCCC)Sc1cccc(c1O)S2.
What is the InChIKey of 26,27,28-tripropoxy-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-dodecaen-25-ol?
The InChIKey is QVEJQKMPMJKFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O4S4/c1-4-19-35-31-24-13-8-15-26(31)40-28-17-10-18-29(33(28)37-21-6-3)41-27-16-9-14-25(32(27)36-20-5-2)39-23-12-7-11-22(38-24)30(23)34/h7-18,34H,4-6,19-21H2,1-3H3.
What are the key properties of 26,27,28-tripropoxy-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-dodecaen-25-ol?
26,27,28-tripropoxy-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-dodecaen-25-ol has a molecular weight of 622.90 g/mol, XLogP of 10.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,27,28-tripropoxy-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-dodecaen-25-ol is sourced from PubChem (CID 23583668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).