(1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione

C28H27IN4O3 — CID 118728871

IUPAC(1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3c4nc5ccc(I)cc5c(=O)n4[C@H](C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C28H27IN4O3/c1-6-27(4,5)28-14-22-23-30-20-12-11-17(29)13-18(20)25(36)31(23)15(2)24(35)33(22)26(28)32(16(3)34)21-10-8-7-9-19(21)28/h6-13,15,22,26H,1,14H2,2-5H3/t15-,22+,26+,28-/m1/s1
InChIKeyJIVOJRIYZBKAGN-XFIXFYESSA-N
MW594.45 g/mol
LogP4.69
Rot. Bonds2

About (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione

(1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione (PubChem CID 118728871) has the molecular formula C28H27IN4O3 and a molecular weight of 594.45 g/mol. Its IUPAC name is (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione.

Molecular Properties

Compound Name(1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione
PubChem CID118728871
Molecular FormulaC28H27IN4O3
Molecular Weight594.45 g/mol
Exact Mass594.11
IUPAC Name(1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3c4nc5ccc(I)cc5c(=O)n4[C@H](C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C28H27IN4O3/c1-6-27(4,5)28-14-22-23-30-20-12-11-17(29)13-18(20)25(36)31(23)15(2)24(35)33(22)26(28)32(16(3)34)21-10-8-7-9-19(21)28/h6-13,15,22,26H,1,14H2,2-5H3/t15-,22+,26+,28-/m1/s1
InChIKeyJIVOJRIYZBKAGN-XFIXFYESSA-N
XLogP4.69
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione?
The IUPAC name of (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione (CID 118728871) is (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione.
What is the SMILES notation for (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione?
The canonical SMILES for (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione is C=CC(C)(C)[C@@]12C[C@H]3c4nc5ccc(I)cc5c(=O)n4[C@H](C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12.
What is the InChIKey of (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione?
The InChIKey is JIVOJRIYZBKAGN-XFIXFYESSA-N. The full InChI is InChI=1S/C28H27IN4O3/c1-6-27(4,5)28-14-22-23-30-20-12-11-17(29)13-18(20)25(36)31(23)15(2)24(35)33(22)26(28)32(16(3)34)21-10-8-7-9-19(21)28/h6-13,15,22,26H,1,14H2,2-5H3/t15-,22+,26+,28-/m1/s1.
What are the key properties of (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione?
(1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione has a molecular weight of 594.45 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione is sourced from PubChem (CID 118728871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).