16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene

C38H36O2S4 — CID 122378123

IUPAC16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)c1c3sc4ccccc4c3sc1c1sc3c4ccccc4sc3c21
InChIInChI=1S/C38H36O2S4/c1-3-5-7-13-19-39-27-21-25-26(22-28(27)40-20-14-8-6-4-2)32-36-34(24-16-10-12-18-30(24)42-36)44-38(32)37-31(25)35-33(43-37)23-15-9-11-17-29(23)41-35/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3
InChIKeyCZHPRWCBSPVMIC-UHFFFAOYSA-N
MW652.97 g/mol
LogP13.92
Rot. Bonds12

About 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene

16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene (PubChem CID 122378123) has the molecular formula C38H36O2S4 and a molecular weight of 652.97 g/mol. Its IUPAC name is 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene.

Molecular Properties

Compound Name16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
PubChem CID122378123
Molecular FormulaC38H36O2S4
Molecular Weight652.97 g/mol
Exact Mass652.16
IUPAC Name16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)c1c3sc4ccccc4c3sc1c1sc3c4ccccc4sc3c21
InChIInChI=1S/C38H36O2S4/c1-3-5-7-13-19-39-27-21-25-26(22-28(27)40-20-14-8-6-4-2)32-36-34(24-16-10-12-18-30(24)42-36)44-38(32)37-31(25)35-33(43-37)23-15-9-11-17-29(23)41-35/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3
InChIKeyCZHPRWCBSPVMIC-UHFFFAOYSA-N
XLogP13.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.97
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene with MolForge

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Related Compounds

16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
CID 122378121
7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene
CID 101479939
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
1,4-didodecoxynaphthalene
CID 21304164
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
CID 122213957
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114

Frequently Asked Questions

What is the IUPAC name of 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene?
The IUPAC name of 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene (CID 122378123) is 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene.
What is the SMILES notation for 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene?
The canonical SMILES for 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene is CCCCCCOc1cc2c(cc1OCCCCCC)c1c3sc4ccccc4c3sc1c1sc3c4ccccc4sc3c21.
What is the InChIKey of 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene?
The InChIKey is CZHPRWCBSPVMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O2S4/c1-3-5-7-13-19-39-27-21-25-26(22-28(27)40-20-14-8-6-4-2)32-36-34(24-16-10-12-18-30(24)42-36)44-38(32)37-31(25)35-33(43-37)23-15-9-11-17-29(23)41-35/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3.
What are the key properties of 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene?
16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene has a molecular weight of 652.97 g/mol, XLogP of 13.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene is sourced from PubChem (CID 122378123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).