undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate

C52H58N2O8 — CID 102284771

IUPACundec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate
SMILESC=CCCCCCCCCCOC(=O)[C@H](C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([C@@H](C)C(=O)OCCCCCCCCCC=C)C5=O
InChIInChI=1S/C52H58N2O8/c1-5-7-9-11-13-15-17-19-21-31-61-51(59)33(3)53-47(55)39-27-23-35-37-25-29-41-46-42(30-26-38(44(37)46)36-24-28-40(48(53)56)45(39)43(35)36)50(58)54(49(41)57)34(4)52(60)62-32-22-20-18-16-14-12-10-8-6-2/h5-6,23-30,33-34H,1-2,7-22,31-32H2,3-4H3/t33-,34-/m0/s1
InChIKeyBJADEQUBNUTCCS-HEVIKAOCSA-N
MW839.04 g/mol
LogP11.41
Rot. Bonds24

About undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate

undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate (PubChem CID 102284771) has the molecular formula C52H58N2O8 and a molecular weight of 839.04 g/mol. Its IUPAC name is undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate.

Molecular Properties

Compound Nameundec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate
PubChem CID102284771
Molecular FormulaC52H58N2O8
Molecular Weight839.04 g/mol
Exact Mass838.42
IUPAC Nameundec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate
SMILESC=CCCCCCCCCCOC(=O)[C@H](C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([C@@H](C)C(=O)OCCCCCCCCCC=C)C5=O
InChIInChI=1S/C52H58N2O8/c1-5-7-9-11-13-15-17-19-21-31-61-51(59)33(3)53-47(55)39-27-23-35-37-25-29-41-46-42(30-26-38(44(37)46)36-24-28-40(48(53)56)45(39)43(35)36)50(58)54(49(41)57)34(4)52(60)62-32-22-20-18-16-14-12-10-8-6-2/h5-6,23-30,33-34H,1-2,7-22,31-32H2,3-4H3/t33-,34-/m0/s1
InChIKeyBJADEQUBNUTCCS-HEVIKAOCSA-N
XLogP11.41
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.04
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate?
The IUPAC name of undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate (CID 102284771) is undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate.
What is the SMILES notation for undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate?
The canonical SMILES for undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate is C=CCCCCCCCCCOC(=O)[C@H](C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([C@@H](C)C(=O)OCCCCCCCCCC=C)C5=O.
What is the InChIKey of undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate?
The InChIKey is BJADEQUBNUTCCS-HEVIKAOCSA-N. The full InChI is InChI=1S/C52H58N2O8/c1-5-7-9-11-13-15-17-19-21-31-61-51(59)33(3)53-47(55)39-27-23-35-37-25-29-41-46-42(30-26-38(44(37)46)36-24-28-40(48(53)56)45(39)43(35)36)50(58)54(49(41)57)34(4)52(60)62-32-22-20-18-16-14-12-10-8-6-2/h5-6,23-30,33-34H,1-2,7-22,31-32H2,3-4H3/t33-,34-/m0/s1.
What are the key properties of undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate?
undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate has a molecular weight of 839.04 g/mol, XLogP of 11.41, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for undec-10-enyl (2S)-2-[6,8,17,19-tetraoxo-18-[(2S)-1-oxo-1-undec-10-enoxypropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoate is sourced from PubChem (CID 102284771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).