(3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide

C62H82N12O13S — CID 149067650

About (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide

(3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide (PubChem CID 149067650) has the molecular formula C62H82N12O13S and a molecular weight of 1235.48 g/mol. Its IUPAC name is (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide.

Molecular Properties

• Compound Name: (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide
• PubChem CID: 149067650
• Molecular Formula: C62H82N12O13S
• Molecular Weight: 1235.48 g/mol
• Exact Mass: 1234.58
• IUPAC Name: (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide
• SMILES: NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](CC(=O)COCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)N[C@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C62H82N12O13S/c63-56(78)48-17-7-8-22-73-34-42(71-72-73)29-40(30-44(77)36-87-28-27-86-26-25-85-24-10-13-43(76)12-2-6-19-54-55-52(37-88-54)69-62(84)70-55)57(79)68-51(35-75)61(83)74-23-9-18-53(74)60(82)67-49(31-39-21-20-38-11-1-3-14-45(38)39)59(81)66-50(58(80)65-48)32-41-33-64-47-16-5-4-15-46(41)47/h1,3-5,11,14-16,21,33-34,40,48-55,64,75H,2,6-10,12-13,17-20,22-32,35-37H2,(H2,63,78)(H,65,80)(H,66,81)(H,67,82)(H,68,79)(H2,69,70,84)/t40-,48+,49-,50-,51-,52+,53-,54+,55+/m1/s1
• InChIKey: QNDUNOPIMCAGEM-QSMZHAMHSA-N
• XLogP: 1.87
• TPSA: 349.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.48
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide?

The IUPAC name of (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide (CID 149067650) is (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide.

What is the SMILES notation for (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide?

The canonical SMILES for (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide is NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](CC(=O)COCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)N[C@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1.

What is the InChIKey of (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide?

The InChIKey is QNDUNOPIMCAGEM-QSMZHAMHSA-N. The full InChI is InChI=1S/C62H82N12O13S/c63-56(78)48-17-7-8-22-73-34-42(71-72-73)29-40(30-44(77)36-87-28-27-86-26-25-85-24-10-13-43(76)12-2-6-19-54-55-52(37-88-54)69-62(84)70-55)57(79)68-51(35-75)61(83)74-23-9-18-53(74)60(82)67-49(31-39-21-20-38-11-1-3-14-45(38)39)59(81)66-50(58(80)65-48)32-41-33-64-47-16-5-4-15-46(41)47/h1,3-5,11,14-16,21,33-34,40,48-55,64,75H,2,6-10,12-13,17-20,22-32,35-37H2,(H2,63,78)(H,65,80)(H,66,81)(H,67,82)(H,68,79)(H2,69,70,84)/t40-,48+,49-,50-,51-,52+,53-,54+,55+/m1/s1.

What are the key properties of (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide?

(3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide has a molecular weight of 1235.48 g/mol, XLogP of 1.87, 25 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,12R,15R,18R,21S)-3-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-6-(hydroxymethyl)-15-(3H-inden-1-ylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,13,16,19-pentaoxo-5,8,14,17,20,26,27,28-octazatricyclo[24.2.1.08,12]nonacosa-1(29),27-diene-21-carboxamide is sourced from PubChem (CID 149067650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).