(1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone

C58H74FN13O12 — CID 158583002

About (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone

(1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone (PubChem CID 158583002) has the molecular formula C58H74FN13O12 and a molecular weight of 1164.31 g/mol. Its IUPAC name is (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone.

Molecular Properties

• Compound Name: (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone
• PubChem CID: 158583002
• Molecular Formula: C58H74FN13O12
• Molecular Weight: 1164.31 g/mol
• Exact Mass: 1163.56
• IUPAC Name: (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone
• SMILES: C[C@@H]1NC(=O)CCC(=O)NCc2ccc(cc2)CCNC(=O)[C@]2(C)CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)C[C@H](NC(=O)[C@@H](CN)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccc(F)cc13)C(=O)N2C
• InChI: InChI=1S/C58H74FN13O12/c1-32-51(78)69-44(27-60)53(80)67-42-24-36-7-5-8-37(23-36)29-64-46(74)16-15-45(71(4)56(83)43(68-52(42)79)25-38-30-62-41-14-13-39(59)26-40(38)41)54(81)70-50(33(2)73)55(82)65-31-49(77)72-22-6-20-58(72,3)57(84)61-21-19-34-9-11-35(12-10-34)28-63-47(75)17-18-48(76)66-32/h5,7-14,23,26,30,32-33,42-45,50,62,73H,6,15-22,24-25,27-29,31,60H2,1-4H3,(H,61,84)(H,63,75)(H,64,74)(H,65,82)(H,66,76)(H,67,80)(H,68,79)(H,69,78)(H,70,81)/t32-,33+,42-,43-,44+,45-,50-,58-/m0/s1
• InChIKey: RZDMOGRVHHLLNQ-ONGZNRBZSA-N
• XLogP: -1.62
• TPSA: 364.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.31
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone?

The IUPAC name of (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone (CID 158583002) is (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone.

What is the SMILES notation for (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone?

The canonical SMILES for (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone is C[C@@H]1NC(=O)CCC(=O)NCc2ccc(cc2)CCNC(=O)[C@]2(C)CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)C[C@H](NC(=O)[C@@H](CN)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccc(F)cc13)C(=O)N2C.

What is the InChIKey of (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone?

The InChIKey is RZDMOGRVHHLLNQ-ONGZNRBZSA-N. The full InChI is InChI=1S/C58H74FN13O12/c1-32-51(78)69-44(27-60)53(80)67-42-24-36-7-5-8-37(23-36)29-64-46(74)16-15-45(71(4)56(83)43(68-52(42)79)25-38-30-62-41-14-13-39(59)26-40(38)41)54(81)70-50(33(2)73)55(82)65-31-49(77)72-22-6-20-58(72,3)57(84)61-21-19-34-9-11-35(12-10-34)28-63-47(75)17-18-48(76)66-32/h5,7-14,23,26,30,32-33,42-45,50,62,73H,6,15-22,24-25,27-29,31,60H2,1-4H3,(H,61,84)(H,63,75)(H,64,74)(H,65,82)(H,66,76)(H,67,80)(H,68,79)(H,69,78)(H,70,81)/t32-,33+,42-,43-,44+,45-,50-,58-/m0/s1.

What are the key properties of (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone?

(1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone has a molecular weight of 1164.31 g/mol, XLogP of -1.62, 4 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone is sourced from PubChem (CID 158583002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).