(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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

C49H56N3O6- — CID 162805710

IUPAC(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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
SMILESCC1(CC[C@@]2(/C=C/C(=O)CCc3ccc(O)c(OCCc4ccc(O)c([C@H]5CC([O-])=C6C=CN=C6CC#Cc6cc(C(N)N)ccc65)c4)c3)CC[C@H](O)C2)CCCC1
InChIInChI=1S/C49H57N3O6/c1-48(19-2-3-20-48)23-24-49(22-16-37(54)31-49)21-15-36(53)11-7-32-9-14-44(56)46(28-32)58-26-18-33-8-13-43(55)41(27-33)40-30-45(57)39-17-25-52-42(39)6-4-5-34-29-35(47(50)51)10-12-38(34)40/h8-10,12-15,17,21,25,27-29,37,40,47,54-57H,2-3,6-7,11,16,18-20,22-24,26,30-31,50-51H2,1H3/p-1/b21-15+,45-39?/t37-,40-,49+/m0/s1
InChIKeyOXHDZQLERFLTKA-MDZPVKINSA-M
MW783.00 g/mol
LogP7.44
Rot. Bonds14

About (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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

(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 162805710) has the molecular formula C49H56N3O6- and a molecular weight of 783.00 g/mol. Its IUPAC name is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 CID162805710
Molecular FormulaC49H56N3O6-
Molecular Weight783.00 g/mol
Exact Mass782.42
IUPAC Name(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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
SMILESCC1(CC[C@@]2(/C=C/C(=O)CCc3ccc(O)c(OCCc4ccc(O)c([C@H]5CC([O-])=C6C=CN=C6CC#Cc6cc(C(N)N)ccc65)c4)c3)CC[C@H](O)C2)CCCC1
InChIInChI=1S/C49H57N3O6/c1-48(19-2-3-20-48)23-24-49(22-16-37(54)31-49)21-15-36(53)11-7-32-9-14-44(56)46(28-32)58-26-18-33-8-13-43(55)41(27-33)40-30-45(57)39-17-25-52-42(39)6-4-5-34-29-35(47(50)51)10-12-38(34)40/h8-10,12-15,17,21,25,27-29,37,40,47,54-57H,2-3,6-7,11,16,18-20,22-24,26,30-31,50-51H2,1H3/p-1/b21-15+,45-39?/t37-,40-,49+/m0/s1
InChIKeyOXHDZQLERFLTKA-MDZPVKINSA-M
XLogP7.44
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.00
LogP ≤ 57.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 162805710) is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 CC1(CC[C@@]2(/C=C/C(=O)CCc3ccc(O)c(OCCc4ccc(O)c([C@H]5CC([O-])=C6C=CN=C6CC#Cc6cc(C(N)N)ccc65)c4)c3)CC[C@H](O)C2)CCCC1.
What is the InChIKey of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 OXHDZQLERFLTKA-MDZPVKINSA-M. The full InChI is InChI=1S/C49H57N3O6/c1-48(19-2-3-20-48)23-24-49(22-16-37(54)31-49)21-15-36(53)11-7-32-9-14-44(56)46(28-32)58-26-18-33-8-13-43(55)41(27-33)40-30-45(57)39-17-25-52-42(39)6-4-5-34-29-35(47(50)51)10-12-38(34)40/h8-10,12-15,17,21,25,27-29,37,40,47,54-57H,2-3,6-7,11,16,18-20,22-24,26,30-31,50-51H2,1H3/p-1/b21-15+,45-39?/t37-,40-,49+/m0/s1.
What are the key properties of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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?
(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 783.00 g/mol, XLogP of 7.44, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[(1R,3S)-3-hydroxy-1-[2-(1-methylcyclopentyl)ethyl]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 162805710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).