4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol

C29H28N2O2S — CID 135537706

IUPAC4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol
SMILESCCC1=C(C)C2=N/C1=C\c1cc(c(O)c(C)c1O)/C=C1/N=C(/C=c3\cc/c(s3)=C\2)C(C)=C1CC
InChIInChI=1S/C29H28N2O2S/c1-6-22-15(3)24-13-20-8-9-21(34-20)14-25-16(4)23(7-2)27(31-25)12-19-10-18(11-26(22)30-24)28(32)17(5)29(19)33/h8-14,32-33H,6-7H2,1-5H3/b20-13+,21-14+,26-11-,27-12+
InChIKeyFRLLPNHQXMDODI-SKMMGAGRSA-N
MW468.62 g/mol
LogP5.79
Rot. Bonds2

About 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol

4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol (PubChem CID 135537706) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol.

Molecular Properties

Compound Name4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol
PubChem CID135537706
Molecular FormulaC29H28N2O2S
Molecular Weight468.62 g/mol
Exact Mass468.19
IUPAC Name4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol
SMILESCCC1=C(C)C2=N/C1=C\c1cc(c(O)c(C)c1O)/C=C1/N=C(/C=c3\cc/c(s3)=C\2)C(C)=C1CC
InChIInChI=1S/C29H28N2O2S/c1-6-22-15(3)24-13-20-8-9-21(34-20)14-25-16(4)23(7-2)27(31-25)12-19-10-18(11-26(22)30-24)28(32)17(5)29(19)33/h8-14,32-33H,6-7H2,1-5H3/b20-13+,21-14+,26-11-,27-12+
InChIKeyFRLLPNHQXMDODI-SKMMGAGRSA-N
XLogP5.79
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol with MolForge

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Related Compounds

4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol
CID 136777569
(3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol
CID 162369658
11,16-diethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,16,18(24),19,21-dodecaene
CID 163125285
2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin
CID 67673633
[4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+)
CID 56942021
25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene
CID 135427375
platinum;(4Z,10Z,15Z,19Z)-2,7,12,17-tetraethyl-3,8,13,18,21-pentamethyl-22,24-dihydro-1H-porphyrin
CID 143829005
(1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one
CID 177445940
(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol
CID 177458232
methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate
CID 135543110
methyl 3-[(8Z)-12-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135884387
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582

Frequently Asked Questions

What is the IUPAC name of 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol?
The IUPAC name of 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol (CID 135537706) is 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol.
What is the SMILES notation for 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol?
The canonical SMILES for 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol is CCC1=C(C)C2=N/C1=C\c1cc(c(O)c(C)c1O)/C=C1/N=C(/C=c3\cc/c(s3)=C\2)C(C)=C1CC.
What is the InChIKey of 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol?
The InChIKey is FRLLPNHQXMDODI-SKMMGAGRSA-N. The full InChI is InChI=1S/C29H28N2O2S/c1-6-22-15(3)24-13-20-8-9-21(34-20)14-25-16(4)23(7-2)27(31-25)12-19-10-18(11-26(22)30-24)28(32)17(5)29(19)33/h8-14,32-33H,6-7H2,1-5H3/b20-13+,21-14+,26-11-,27-12+.
What are the key properties of 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol?
4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol has a molecular weight of 468.62 g/mol, XLogP of 5.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol is sourced from PubChem (CID 135537706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).