5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide

C56H84N4O28S4 — CID 14940840

IUPAC5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide
SMILESCOCCOc1c2cc(S(=O)(=O)NC(CO)(CO)CO)cc1Cc1cc(S(=O)(=O)NC(CO)(CO)CO)cc(c1OCCOC)Cc1cc(S(=O)(=O)NC(CO)(CO)CO)cc(c1OCCOC)Cc1cc(S(=O)(=O)NC(CO)(CO)CO)cc(c1OCCOC)C2
InChIInChI=1S/C56H84N4O28S4/c1-81-5-9-85-49-37-13-39-19-46(90(75,76)58-54(28-64,29-65)30-66)21-41(50(39)86-10-6-82-2)15-43-23-48(92(79,80)60-56(34-70,35-71)36-72)24-44(52(43)88-12-8-84-4)16-42-22-47(91(77,78)59-55(31-67,32-68)33-69)20-40(51(42)87-11-7-83-3)14-38(49)18-45(17-37)89(73,74)57-53(25-61,26-62)27-63/h17-24,57-72H,5-16,25-36H2,1-4H3
InChIKeyFVGDLSKKGJKPKL-UHFFFAOYSA-N
MW1389.56 g/mol
LogP-5.56
Rot. Bonds40

About 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide

5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide (PubChem CID 14940840) has the molecular formula C56H84N4O28S4 and a molecular weight of 1389.56 g/mol. Its IUPAC name is 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide.

Molecular Properties

Compound Name5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide
PubChem CID14940840
Molecular FormulaC56H84N4O28S4
Molecular Weight1389.56 g/mol
Exact Mass1388.42
IUPAC Name5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide
SMILESCOCCOc1c2cc(S(=O)(=O)NC(CO)(CO)CO)cc1Cc1cc(S(=O)(=O)NC(CO)(CO)CO)cc(c1OCCOC)Cc1cc(S(=O)(=O)NC(CO)(CO)CO)cc(c1OCCOC)Cc1cc(S(=O)(=O)NC(CO)(CO)CO)cc(c1OCCOC)C2
InChIInChI=1S/C56H84N4O28S4/c1-81-5-9-85-49-37-13-39-19-46(90(75,76)58-54(28-64,29-65)30-66)21-41(50(39)86-10-6-82-2)15-43-23-48(92(79,80)60-56(34-70,35-71)36-72)24-44(52(43)88-12-8-84-4)16-42-22-47(91(77,78)59-55(31-67,32-68)33-69)20-40(51(42)87-11-7-83-3)14-38(49)18-45(17-37)89(73,74)57-53(25-61,26-62)27-63/h17-24,57-72H,5-16,25-36H2,1-4H3
InChIKeyFVGDLSKKGJKPKL-UHFFFAOYSA-N
XLogP-5.56
TPSA501.28 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.56
LogP ≤ 5-5.56
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide with MolForge

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Related Compounds

5-N,11-N,17-N,23-N-tetratert-butyl-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide
CID 10260761
5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
CID 13496654
5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
CID 11115957
tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 132546783
N-[3-(hydroxymethyl)pentan-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 62520343
2-N,7-N-bis(1-hydroxy-2-methylpropan-2-yl)-9H-fluorene-2,7-disulfonamide
CID 1154512
3-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843755
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107848139
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]benzamide
CID 107848473
N-tert-butyl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35291114
N-[3-(aminomethyl)pentan-3-yl]-4-(2-methoxyethoxy)benzenesulfonamide;hydrochloride
CID 119981229
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide?
The IUPAC name of 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide (CID 14940840) is 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide.
What is the SMILES notation for 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide?
The canonical SMILES for 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide is COCCOc1c2cc(S(=O)(=O)NC(CO)(CO)CO)cc1Cc1cc(S(=O)(=O)NC(CO)(CO)CO)cc(c1OCCOC)Cc1cc(S(=O)(=O)NC(CO)(CO)CO)cc(c1OCCOC)Cc1cc(S(=O)(=O)NC(CO)(CO)CO)cc(c1OCCOC)C2.
What is the InChIKey of 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide?
The InChIKey is FVGDLSKKGJKPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84N4O28S4/c1-81-5-9-85-49-37-13-39-19-46(90(75,76)58-54(28-64,29-65)30-66)21-41(50(39)86-10-6-82-2)15-43-23-48(92(79,80)60-56(34-70,35-71)36-72)24-44(52(43)88-12-8-84-4)16-42-22-47(91(77,78)59-55(31-67,32-68)33-69)20-40(51(42)87-11-7-83-3)14-38(49)18-45(17-37)89(73,74)57-53(25-61,26-62)27-63/h17-24,57-72H,5-16,25-36H2,1-4H3.
What are the key properties of 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide?
5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide has a molecular weight of 1389.56 g/mol, XLogP of -5.56, 40 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,11-N,17-N,23-N-tetrakis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-25,26,27,28-tetrakis(2-methoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonamide is sourced from PubChem (CID 14940840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).