methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate

About methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate

methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate (PubChem CID 71046608) has the molecular formula C27H32Br2IN3O7 and a molecular weight of 797.28 g/mol. Its IUPAC name is methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate.

Molecular Properties

Compound Name	methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate
PubChem CID	71046608
Molecular Formula	C27H32Br2IN3O7
Molecular Weight	797.28 g/mol
Exact Mass	794.97
IUPAC Name	methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate
SMILES	CCCCO[C@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2cc(I)c(O)c(c2)Oc2c(Br)cc(cc2Br)C[C@@H](C(=O)OC)NC1=O
InChI	InChI=1S/C27H32Br2IN3O7/c1-4-5-6-39-13(2)22-26(36)32-20(27(37)38-3)11-14-7-16(28)24(17(29)8-14)40-21-12-15(9-18(30)23(21)34)10-19(31)25(35)33-22/h7-9,12-13,19-20,22,34H,4-6,10-11,31H2,1-3H3,(H,32,36)(H,33,35)/t13-,19+,20+,22+/m1/s1
InChIKey	HSQNHXJQWXTIOZ-NOMGZSDZSA-N
XLogP	4.09
TPSA	149.21 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.28
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate?

The IUPAC name of methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate (CID 71046608) is methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate.

What is the SMILES notation for methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate?

The canonical SMILES for methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate is CCCCO[C@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2cc(I)c(O)c(c2)Oc2c(Br)cc(cc2Br)C[C@@H](C(=O)OC)NC1=O.

What is the InChIKey of methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate?

The InChIKey is HSQNHXJQWXTIOZ-NOMGZSDZSA-N. The full InChI is InChI=1S/C27H32Br2IN3O7/c1-4-5-6-39-13(2)22-26(36)32-20(27(37)38-3)11-14-7-16(28)24(17(29)8-14)40-21-12-15(9-18(30)23(21)34)10-19(31)25(35)33-22/h7-9,12-13,19-20,22,34H,4-6,10-11,31H2,1-3H3,(H,32,36)(H,33,35)/t13-,19+,20+,22+/m1/s1.

What are the key properties of methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate?

methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate has a molecular weight of 797.28 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9S,12S,15S)-9-amino-19,20-dibromo-12-[(1R)-1-butoxyethyl]-4-hydroxy-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate is sourced from PubChem (CID 71046608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).