(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione

C41H45N5O11 — CID 163118125

About (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione

(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione (PubChem CID 163118125) has the molecular formula C41H45N5O11 and a molecular weight of 783.83 g/mol. Its IUPAC name is (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione.

Molecular Properties

• Compound Name: (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione
• PubChem CID: 163118125
• Molecular Formula: C41H45N5O11
• Molecular Weight: 783.83 g/mol
• Exact Mass: 783.31
• IUPAC Name: (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione
• SMILES: N[C@H]1NC(=O)[C@@H]2NCN(c3ccccc3[C@@H]3/C=C/OC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2N1
• InChI: InChI=1S/C41H45N5O11/c42-40-44-37-28(38(53)45-40)43-19-46(37)26-11-5-4-8-21(26)20-12-16-55-41(13-6-1-7-14-41)36-32(51)31(50)33(52)39(57-36)56-34-24(20)18-25-27(35(34)54-17-15-47)30(49)23-10-3-2-9-22(23)29(25)48/h2-5,8-12,16,18,20,28,31-33,36-37,39-40,43-44,47,50-52H,1,6-7,13-15,17,19,42H2,(H,45,53)/b16-12+/t20-,28+,31+,32+,33-,36+,37+,39-,40+/m0/s1
• InChIKey: AOBUOCFMLKSZJR-FDASYNCVSA-N
• XLogP: 0.42
• TPSA: 234.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.83
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione?

The IUPAC name of (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione (CID 163118125) is (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione.

What is the SMILES notation for (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione?

The canonical SMILES for (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione is N[C@H]1NC(=O)[C@@H]2NCN(c3ccccc3[C@@H]3/C=C/OC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2N1.

What is the InChIKey of (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione?

The InChIKey is AOBUOCFMLKSZJR-FDASYNCVSA-N. The full InChI is InChI=1S/C41H45N5O11/c42-40-44-37-28(38(53)45-40)43-19-46(37)26-11-5-4-8-21(26)20-12-16-55-41(13-6-1-7-14-41)36-32(51)31(50)33(52)39(57-36)56-34-24(20)18-25-27(35(34)54-17-15-47)30(49)23-10-3-2-9-22(23)29(25)48/h2-5,8-12,16,18,20,28,31-33,36-37,39-40,43-44,47,50-52H,1,6-7,13-15,17,19,42H2,(H,45,53)/b16-12+/t20-,28+,31+,32+,33-,36+,37+,39-,40+/m0/s1.

What are the key properties of (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione?

(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione has a molecular weight of 783.83 g/mol, XLogP of 0.42, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)spiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclohexane]-6,13-dione is sourced from PubChem (CID 163118125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).