(1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid

C29H38N2O7 — CID 6916704

About (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid

(1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 6916704) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 6916704
• Molecular Formula: C29H38N2O7
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.27
• IUPAC Name: (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: O=C(O)[C@H](O)[C@@H](O)C(=O)O.Oc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(CCCNc1ccccc1)CC3
• InChI: InChI=1S/C25H32N2O.C4H6O6/c28-21-11-10-19-17-24-22-9-4-5-12-25(22,23(19)18-21)13-16-27(24)15-6-14-26-20-7-2-1-3-8-20;5-1(3(7)8)2(6)4(9)10/h1-3,7-8,10-11,18,22,24,26,28H,4-6,9,12-17H2;1-2,5-6H,(H,7,8)(H,9,10)/t22-,24-,25-;1-,2-/m01/s1
• InChIKey: DSZWSFATCDIJEH-SUJAHKAKSA-N
• XLogP: 2.83
• TPSA: 150.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 6916704) is (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(O)[C@H](O)[C@@H](O)C(=O)O.Oc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(CCCNc1ccccc1)CC3.

What is the InChIKey of (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is DSZWSFATCDIJEH-SUJAHKAKSA-N. The full InChI is InChI=1S/C25H32N2O.C4H6O6/c28-21-11-10-19-17-24-22-9-4-5-12-25(22,23(19)18-21)13-16-27(24)15-6-14-26-20-7-2-1-3-8-20;5-1(3(7)8)2(6)4(9)10/h1-3,7-8,10-11,18,22,24,26,28H,4-6,9,12-17H2;1-2,5-6H,(H,7,8)(H,9,10)/t22-,24-,25-;1-,2-/m01/s1.

What are the key properties of (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?

(1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 526.63 g/mol, XLogP of 2.83, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 6916704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).