5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid

C44H59N3O9 — CID 162834428

IUPAC5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid
SMILESCC(O)CC(C(=O)O)=C(O)C(O)C(CN=C(N)N)C(C)C1CC2(O)C=CC3(O)C4=C(C(=O)CC1(C)C42C)C1(C)CCC(=O)C(C)(C)C1C3C=Cc1ccccc1
InChIInChI=1S/C44H59N3O9/c1-23(48)19-26(37(53)54)33(51)34(52)27(22-47-38(45)46)24(2)29-20-43(55)17-18-44(56)28(14-13-25-11-9-8-10-12-25)35-39(3,4)31(50)15-16-40(35,5)32-30(49)21-41(29,6)42(43,7)36(32)44/h8-14,17-18,23-24,27-29,34-35,48,51-52,55-56H,15-16,19-22H2,1-7H3,(H,53,54)(H4,45,46,47)
InChIKeyQZIQNKRQAMKMST-UHFFFAOYSA-N
MW773.97 g/mol
LogP4.23
Rot. Bonds11

About 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid

5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid (PubChem CID 162834428) has the molecular formula C44H59N3O9 and a molecular weight of 773.97 g/mol. Its IUPAC name is 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid.

Molecular Properties

Compound Name5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid
PubChem CID162834428
Molecular FormulaC44H59N3O9
Molecular Weight773.97 g/mol
Exact Mass773.43
IUPAC Name5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid
SMILESCC(O)CC(C(=O)O)=C(O)C(O)C(CN=C(N)N)C(C)C1CC2(O)C=CC3(O)C4=C(C(=O)CC1(C)C42C)C1(C)CCC(=O)C(C)(C)C1C3C=Cc1ccccc1
InChIInChI=1S/C44H59N3O9/c1-23(48)19-26(37(53)54)33(51)34(52)27(22-47-38(45)46)24(2)29-20-43(55)17-18-44(56)28(14-13-25-11-9-8-10-12-25)35-39(3,4)31(50)15-16-40(35,5)32-30(49)21-41(29,6)42(43,7)36(32)44/h8-14,17-18,23-24,27-29,34-35,48,51-52,55-56H,15-16,19-22H2,1-7H3,(H,53,54)(H4,45,46,47)
InChIKeyQZIQNKRQAMKMST-UHFFFAOYSA-N
XLogP4.23
TPSA236.99 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.97
LogP ≤ 54.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid?
The IUPAC name of 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid (CID 162834428) is 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid.
What is the SMILES notation for 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid?
The canonical SMILES for 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid is CC(O)CC(C(=O)O)=C(O)C(O)C(CN=C(N)N)C(C)C1CC2(O)C=CC3(O)C4=C(C(=O)CC1(C)C42C)C1(C)CCC(=O)C(C)(C)C1C3C=Cc1ccccc1.
What is the InChIKey of 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid?
The InChIKey is QZIQNKRQAMKMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N3O9/c1-23(48)19-26(37(53)54)33(51)34(52)27(22-47-38(45)46)24(2)29-20-43(55)17-18-44(56)28(14-13-25-11-9-8-10-12-25)35-39(3,4)31(50)15-16-40(35,5)32-30(49)21-41(29,6)42(43,7)36(32)44/h8-14,17-18,23-24,27-29,34-35,48,51-52,55-56H,15-16,19-22H2,1-7H3,(H,53,54)(H4,45,46,47).
What are the key properties of 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid?
5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid has a molecular weight of 773.97 g/mol, XLogP of 4.23, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid is sourced from PubChem (CID 162834428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).