1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one

C39H54N4O2 — CID 11330964

IUPAC1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@H]2[C@H]([C@@H]3c4[nH]c5ccccc5c4CCN13)[C@H](O)[C@@]13CC/C=C\CCCCN1C[C@@]21CC/C=C\CCCCN[C@H]13
InChIInChI=1S/C39H54N4O2/c1-27(44)24-28-25-31-33(35-34-30(18-23-43(28)35)29-16-10-11-17-32(29)41-34)36(45)39-20-13-7-3-5-9-15-22-42(39)26-38(31)19-12-6-2-4-8-14-21-40-37(38)39/h2-3,6-7,10-11,16-17,28,31,33,35-37,40-41,45H,4-5,8-9,12-15,18-26H2,1H3/b6-2-,7-3-/t28-,31-,33+,35+,36-,37+,38-,39+/m0/s1
InChIKeyMFDADOYAAWFHON-IHRPDMNKSA-N
MW610.89 g/mol
LogP6.47
Rot. Bonds2

About 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one

1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one (PubChem CID 11330964) has the molecular formula C39H54N4O2 and a molecular weight of 610.89 g/mol. Its IUPAC name is 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one
PubChem CID11330964
Molecular FormulaC39H54N4O2
Molecular Weight610.89 g/mol
Exact Mass610.42
IUPAC Name1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@H]2[C@H]([C@@H]3c4[nH]c5ccccc5c4CCN13)[C@H](O)[C@@]13CC/C=C\CCCCN1C[C@@]21CC/C=C\CCCCN[C@H]13
InChIInChI=1S/C39H54N4O2/c1-27(44)24-28-25-31-33(35-34-30(18-23-43(28)35)29-16-10-11-17-32(29)41-34)36(45)39-20-13-7-3-5-9-15-22-42(39)26-38(31)19-12-6-2-4-8-14-21-40-37(38)39/h2-3,6-7,10-11,16-17,28,31,33,35-37,40-41,45H,4-5,8-9,12-15,18-26H2,1H3/b6-2-,7-3-/t28-,31-,33+,35+,36-,37+,38-,39+/m0/s1
InChIKeyMFDADOYAAWFHON-IHRPDMNKSA-N
XLogP6.47
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one with MolForge

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Related Compounds

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CID 10627150
(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 163126627
27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene
CID 163049252
(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol
CID 44575452
(1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol
CID 10510415
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CID 152771972
(2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile
CID 10661247
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CID 91153302
(1S,2R,4R,5Z,12R,13S,16Z)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 6450527
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one?
The IUPAC name of 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one (CID 11330964) is 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one?
The canonical SMILES for 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one is CC(=O)C[C@H]1C[C@H]2[C@H]([C@@H]3c4[nH]c5ccccc5c4CCN13)[C@H](O)[C@@]13CC/C=C\CCCCN1C[C@@]21CC/C=C\CCCCN[C@H]13.
What is the InChIKey of 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one?
The InChIKey is MFDADOYAAWFHON-IHRPDMNKSA-N. The full InChI is InChI=1S/C39H54N4O2/c1-27(44)24-28-25-31-33(35-34-30(18-23-43(28)35)29-16-10-11-17-32(29)41-34)36(45)39-20-13-7-3-5-9-15-22-42(39)26-38(31)19-12-6-2-4-8-14-21-40-37(38)39/h2-3,6-7,10-11,16-17,28,31,33,35-37,40-41,45H,4-5,8-9,12-15,18-26H2,1H3/b6-2-,7-3-/t28-,31-,33+,35+,36-,37+,38-,39+/m0/s1.
What are the key properties of 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one?
1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one has a molecular weight of 610.89 g/mol, XLogP of 6.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one is sourced from PubChem (CID 11330964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).