(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

C50H60N3O6- — CID 162794897

IUPAC(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESCCCCC[C@H](C)CC[C@@]1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c2)CC[C@H](O)C1
InChIInChI=1S/C50H61N3O6/c1-3-4-5-7-33(2)18-23-50(25-20-39(55)32-50)24-19-38(54)14-10-34-12-17-46(57)48(29-34)59-27-22-35-11-16-45(56)43(28-35)42-31-47(58)41-21-26-53-44(41)9-6-8-36-30-37(49(51)52)13-15-40(36)42/h11-13,15-17,19,21,24,26,28-30,33,39,42,49,55-58H,3-5,7,9-10,14,18,20,22-23,25,27,31-32,51-52H2,1-2H3/p-1/b24-19+,47-41?/t33-,39-,42+,50+/m0/s1
InChIKeyHPMRMSRQGFILQJ-UFTZUHKQSA-M
MW799.04 g/mol
LogP8.08
Rot. Bonds18

About (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (PubChem CID 162794897) has the molecular formula C50H60N3O6- and a molecular weight of 799.04 g/mol. Its IUPAC name is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.

Molecular Properties

Compound Name(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
PubChem CID162794897
Molecular FormulaC50H60N3O6-
Molecular Weight799.04 g/mol
Exact Mass798.45
IUPAC Name(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESCCCCC[C@H](C)CC[C@@]1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c2)CC[C@H](O)C1
InChIInChI=1S/C50H61N3O6/c1-3-4-5-7-33(2)18-23-50(25-20-39(55)32-50)24-19-38(54)14-10-34-12-17-46(57)48(29-34)59-27-22-35-11-16-45(56)43(28-35)42-31-47(58)41-21-26-53-44(41)9-6-8-36-30-37(49(51)52)13-15-40(36)42/h11-13,15-17,19,21,24,26,28-30,33,39,42,49,55-58H,3-5,7,9-10,14,18,20,22-23,25,27,31-32,51-52H2,1-2H3/p-1/b24-19+,47-41?/t33-,39-,42+,50+/m0/s1
InChIKeyHPMRMSRQGFILQJ-UFTZUHKQSA-M
XLogP8.08
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.04
LogP ≤ 58.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The IUPAC name of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (CID 162794897) is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.
What is the SMILES notation for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The canonical SMILES for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is CCCCC[C@H](C)CC[C@@]1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c2)CC[C@H](O)C1.
What is the InChIKey of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The InChIKey is HPMRMSRQGFILQJ-UFTZUHKQSA-M. The full InChI is InChI=1S/C50H61N3O6/c1-3-4-5-7-33(2)18-23-50(25-20-39(55)32-50)24-19-38(54)14-10-34-12-17-46(57)48(29-34)59-27-22-35-11-16-45(56)43(28-35)42-31-47(58)41-21-26-53-44(41)9-6-8-36-30-37(49(51)52)13-15-40(36)42/h11-13,15-17,19,21,24,26,28-30,33,39,42,49,55-58H,3-5,7,9-10,14,18,20,22-23,25,27,31-32,51-52H2,1-2H3/p-1/b24-19+,47-41?/t33-,39-,42+,50+/m0/s1.
What are the key properties of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate has a molecular weight of 799.04 g/mol, XLogP of 8.08, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[(3S)-3-methyloctyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is sourced from PubChem (CID 162794897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).