(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane

C43H52BBr3N2O7 — CID 158125918

About (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane

(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane (PubChem CID 158125918) has the molecular formula C43H52BBr3N2O7 and a molecular weight of 959.42 g/mol. Its IUPAC name is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane.

Molecular Properties

• Compound Name: (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane
• PubChem CID: 158125918
• Molecular Formula: C43H52BBr3N2O7
• Molecular Weight: 959.42 g/mol
• Exact Mass: 956.14
• IUPAC Name: (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane
• SMILES: BrB(Br)Br.Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@](O)(C3)C(=O)O2.O=C1O[C@@]23CC[C@]1(O)C[C@@]21CCN(CC2CC2)[C@@H]3Cc2ccc(O)cc21
• InChI: InChI=1S/C22H27NO3.C21H25NO4.BBr3/c1-14-2-5-16-11-18-22-7-6-21(25,19(24)26-22)13-20(22,17(16)10-14)8-9-23(18)12-15-3-4-15;23-15-4-3-14-9-17-21-6-5-20(25,18(24)26-21)12-19(21,16(14)10-15)7-8-22(17)11-13-1-2-13;2-1(3)4/h2,5,10,15,18,25H,3-4,6-9,11-13H2,1H3;3-4,10,13,17,23,25H,1-2,5-9,11-12H2;/t18-,20-,21+,22-;17-,19-,20+,21-;/m11./s1
• InChIKey: FSEACKLRHJQKGP-SPBAIUCDSA-N
• XLogP: 6.52
• TPSA: 119.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.42
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane?

The IUPAC name of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane (CID 158125918) is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane.

What is the SMILES notation for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane?

The canonical SMILES for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane is BrB(Br)Br.Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@](O)(C3)C(=O)O2.O=C1O[C@@]23CC[C@]1(O)C[C@@]21CCN(CC2CC2)[C@@H]3Cc2ccc(O)cc21.

What is the InChIKey of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane?

The InChIKey is FSEACKLRHJQKGP-SPBAIUCDSA-N. The full InChI is InChI=1S/C22H27NO3.C21H25NO4.BBr3/c1-14-2-5-16-11-18-22-7-6-21(25,19(24)26-22)13-20(22,17(16)10-14)8-9-23(18)12-15-3-4-15;23-15-4-3-14-9-17-21-6-5-20(25,18(24)26-21)12-19(21,16(14)10-15)7-8-22(17)11-13-1-2-13;2-1(3)4/h2,5,10,15,18,25H,3-4,6-9,11-13H2,1H3;3-4,10,13,17,23,25H,1-2,5-9,11-12H2;/t18-,20-,21+,22-;17-,19-,20+,21-;/m11./s1.

What are the key properties of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane?

(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane has a molecular weight of 959.42 g/mol, XLogP of 6.52, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane is sourced from PubChem (CID 158125918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).