(E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one

C42H51N3O6 — CID 162791802

IUPAC(E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
SMILESC[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3c4ccc(C(N)N)cc4CC[C@H]3C(=O)c3cc[nH]c3)c2)c1
InChIInChI=1S/C42H51N3O6/c1-27(46)7-5-3-2-4-6-8-33(47)14-9-28-11-18-38(49)39(24-28)51-22-20-29-10-17-37(48)36(23-29)40-34-15-13-31(42(43)44)25-30(34)12-16-35(40)41(50)32-19-21-45-26-32/h6,8,10-11,13,15,17-19,21,23-27,35,40,42,45-46,48-49H,2-5,7,9,12,14,16,20,22,43-44H2,1H3/b8-6+/t27-,35+,40+/m0/s1
InChIKeyKEXPMQYPVKKRDM-HWBKEQORSA-N
MW693.88 g/mol
LogP6.93
Rot. Bonds18

About (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one

(E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one (PubChem CID 162791802) has the molecular formula C42H51N3O6 and a molecular weight of 693.88 g/mol. Its IUPAC name is (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one.

Molecular Properties

Compound Name(E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
PubChem CID162791802
Molecular FormulaC42H51N3O6
Molecular Weight693.88 g/mol
Exact Mass693.38
IUPAC Name(E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
SMILESC[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3c4ccc(C(N)N)cc4CC[C@H]3C(=O)c3cc[nH]c3)c2)c1
InChIInChI=1S/C42H51N3O6/c1-27(46)7-5-3-2-4-6-8-33(47)14-9-28-11-18-38(49)39(24-28)51-22-20-29-10-17-37(48)36(23-29)40-34-15-13-31(42(43)44)25-30(34)12-16-35(40)41(50)32-19-21-45-26-32/h6,8,10-11,13,15,17-19,21,23-27,35,40,42,45-46,48-49H,2-5,7,9,12,14,16,20,22,43-44H2,1H3/b8-6+/t27-,35+,40+/m0/s1
InChIKeyKEXPMQYPVKKRDM-HWBKEQORSA-N
XLogP6.93
TPSA171.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
The IUPAC name of (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one (CID 162791802) is (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one.
What is the SMILES notation for (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
The canonical SMILES for (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one is C[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3c4ccc(C(N)N)cc4CC[C@H]3C(=O)c3cc[nH]c3)c2)c1.
What is the InChIKey of (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
The InChIKey is KEXPMQYPVKKRDM-HWBKEQORSA-N. The full InChI is InChI=1S/C42H51N3O6/c1-27(46)7-5-3-2-4-6-8-33(47)14-9-28-11-18-38(49)39(24-28)51-22-20-29-10-17-37(48)36(23-29)40-34-15-13-31(42(43)44)25-30(34)12-16-35(40)41(50)32-19-21-45-26-32/h6,8,10-11,13,15,17-19,21,23-27,35,40,42,45-46,48-49H,2-5,7,9,12,14,16,20,22,43-44H2,1H3/b8-6+/t27-,35+,40+/m0/s1.
What are the key properties of (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
(E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one has a molecular weight of 693.88 g/mol, XLogP of 6.93, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,11S)-1-[3-[2-[3-[(1S,2R)-6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one is sourced from PubChem (CID 162791802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).