11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene

C48H66N2O4S3 — CID 134962762

IUPAC11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
SMILESCCCCCCCCCCCCn1c2cc(OC)c(OC)cc2c2sc3c4sc5c6cc(OC)c(OC)cc6n(CCCCCCCCCCCC)c5c4sc3c21
InChIInChI=1S/C48H66N2O4S3/c1-7-9-11-13-15-17-19-21-23-25-27-49-35-31-39(53-5)37(51-3)29-33(35)43-41(49)45-47(55-43)48-46(57-45)42-44(56-48)34-30-38(52-4)40(54-6)32-36(34)50(42)28-26-24-22-20-18-16-14-12-10-8-2/h29-32H,7-28H2,1-6H3
InChIKeyWIUVGUSNIITQTQ-UHFFFAOYSA-N
MW831.27 g/mol
LogP16.27
Rot. Bonds26

About 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene

11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene (PubChem CID 134962762) has the molecular formula C48H66N2O4S3 and a molecular weight of 831.27 g/mol. Its IUPAC name is 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene.

Molecular Properties

Compound Name11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
PubChem CID134962762
Molecular FormulaC48H66N2O4S3
Molecular Weight831.27 g/mol
Exact Mass830.42
IUPAC Name11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
SMILESCCCCCCCCCCCCn1c2cc(OC)c(OC)cc2c2sc3c4sc5c6cc(OC)c(OC)cc6n(CCCCCCCCCCCC)c5c4sc3c21
InChIInChI=1S/C48H66N2O4S3/c1-7-9-11-13-15-17-19-21-23-25-27-49-35-31-39(53-5)37(51-3)29-33(35)43-41(49)45-47(55-43)48-46(57-45)42-44(56-48)34-30-38(52-4)40(54-6)32-36(34)50(42)28-26-24-22-20-18-16-14-12-10-8-2/h29-32H,7-28H2,1-6H3
InChIKeyWIUVGUSNIITQTQ-UHFFFAOYSA-N
XLogP16.27
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.27
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene?
The IUPAC name of 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene (CID 134962762) is 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene.
What is the SMILES notation for 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene?
The canonical SMILES for 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene is CCCCCCCCCCCCn1c2cc(OC)c(OC)cc2c2sc3c4sc5c6cc(OC)c(OC)cc6n(CCCCCCCCCCCC)c5c4sc3c21.
What is the InChIKey of 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene?
The InChIKey is WIUVGUSNIITQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N2O4S3/c1-7-9-11-13-15-17-19-21-23-25-27-49-35-31-39(53-5)37(51-3)29-33(35)43-41(49)45-47(55-43)48-46(57-45)42-44(56-48)34-30-38(52-4)40(54-6)32-36(34)50(42)28-26-24-22-20-18-16-14-12-10-8-2/h29-32H,7-28H2,1-6H3.
What are the key properties of 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene?
11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene has a molecular weight of 831.27 g/mol, XLogP of 16.27, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene is sourced from PubChem (CID 134962762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).