(1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione

C40H45N5O11 — CID 163137966

About (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione

(1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione (PubChem CID 163137966) has the molecular formula C40H45N5O11 and a molecular weight of 771.82 g/mol. Its IUPAC name is (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione.

Molecular Properties

• Compound Name: (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione
• PubChem CID: 163137966
• Molecular Formula: C40H45N5O11
• Molecular Weight: 771.82 g/mol
• Exact Mass: 771.31
• IUPAC Name: (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione
• SMILES: N[C@@H]1NC(=O)[C@@H]2NCN(c3ccccc3[C@H]3CCOC4(CCCC4)[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/C40H45N5O11/c41-39-43-36-27(37(52)44-39)42-18-45(36)25-10-4-3-7-20(25)19-11-15-54-40(12-5-6-13-40)35-31(50)30(49)32(51)38(56-35)55-33-23(19)17-24-26(34(33)53-16-14-46)29(48)22-9-2-1-8-21(22)28(24)47/h1-4,7-10,17,19,27,30-32,35-36,38-39,42-43,46,49-51H,5-6,11-16,18,41H2,(H,44,52)/t19-,27-,30-,31-,32+,35-,36+,38+,39+/m1/s1
• InChIKey: IRRIAUMYVVKJGV-YLTCXPPNSA-N
• XLogP: -0.09
• TPSA: 234.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.82
LogP ≤ 5	-0.09
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,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione?

The IUPAC name of (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione (CID 163137966) is (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione.

What is the SMILES notation for (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione?

The canonical SMILES for (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione is N[C@@H]1NC(=O)[C@@H]2NCN(c3ccccc3[C@H]3CCOC4(CCCC4)[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,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione?

The InChIKey is IRRIAUMYVVKJGV-YLTCXPPNSA-N. The full InChI is InChI=1S/C40H45N5O11/c41-39-43-36-27(37(52)44-39)42-18-45(36)25-10-4-3-7-20(25)19-11-15-54-40(12-5-6-13-40)35-31(50)30(49)32(51)38(56-35)55-33-23(19)17-24-26(34(33)53-16-14-46)29(48)22-9-2-1-8-21(22)28(24)47/h1-4,7-10,17,19,27,30-32,35-36,38-39,42-43,46,49-51H,5-6,11-16,18,41H2,(H,44,52)/t19-,27-,30-,31-,32+,35-,36+,38+,39+/m1/s1.

What are the key properties of (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione?

(1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione has a molecular weight of 771.82 g/mol, XLogP of -0.09, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,17R,22R,23R,24R,25S)-17-[2-[(2S,4S,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-hexaene-21,1'-cyclopentane]-6,13-dione is sourced from PubChem (CID 163137966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).