2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate

C76H89N3O9S2 — CID 139190205

IUPAC2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESC=CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1cc(C(C)(C)C)cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)C2.N#CCO
InChIInChI=1S/C74H86N2O8S2.C2H3NO/c1-19-33-81-67-47-35-51-43-57(73(9,10)11)45-53(69(51)83-85(77,78)65-31-23-25-59-61(65)27-21-29-63(59)75(15)16)37-49-41-56(72(6,7)8)42-50(68(49)82-34-20-2)38-54-46-58(74(12,13)14)44-52(36-48(67)40-55(39-47)71(3,4)5)70(54)84-86(79,80)66-32-24-26-60-62(66)28-22-30-64(60)76(17)18;3-1-2-4/h19-32,39-46H,1-2,33-38H2,3-18H3;4H,2H2
InChIKeyVPHDJMWEICQDFL-UHFFFAOYSA-N
MW1252.69 g/mol
LogP16.16
Rot. Bonds14

About 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate

2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 139190205) has the molecular formula C76H89N3O9S2 and a molecular weight of 1252.69 g/mol. Its IUPAC name is 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID139190205
Molecular FormulaC76H89N3O9S2
Molecular Weight1252.69 g/mol
Exact Mass1251.60
IUPAC Name2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESC=CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1cc(C(C)(C)C)cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)C2.N#CCO
InChIInChI=1S/C74H86N2O8S2.C2H3NO/c1-19-33-81-67-47-35-51-43-57(73(9,10)11)45-53(69(51)83-85(77,78)65-31-23-25-59-61(65)27-21-29-63(59)75(15)16)37-49-41-56(72(6,7)8)42-50(68(49)82-34-20-2)38-54-46-58(74(12,13)14)44-52(36-48(67)40-55(39-47)71(3,4)5)70(54)84-86(79,80)66-32-24-26-60-62(66)28-22-30-64(60)76(17)18;3-1-2-4/h19-32,39-46H,1-2,33-38H2,3-18H3;4H,2H2
InChIKeyVPHDJMWEICQDFL-UHFFFAOYSA-N
XLogP16.16
TPSA155.70 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.69
LogP ≤ 516.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 139190205) is 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate is C=CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1cc(C(C)(C)C)cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)C2.N#CCO.
What is the InChIKey of 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is VPHDJMWEICQDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H86N2O8S2.C2H3NO/c1-19-33-81-67-47-35-51-43-57(73(9,10)11)45-53(69(51)83-85(77,78)65-31-23-25-59-61(65)27-21-29-63(59)75(15)16)37-49-41-56(72(6,7)8)42-50(68(49)82-34-20-2)38-54-46-58(74(12,13)14)44-52(36-48(67)40-55(39-47)71(3,4)5)70(54)84-86(79,80)66-32-24-26-60-62(66)28-22-30-64(60)76(17)18;3-1-2-4/h19-32,39-46H,1-2,33-38H2,3-18H3;4H,2H2.
What are the key properties of 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 1252.69 g/mol, XLogP of 16.16, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 139190205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).