(1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione

C28H28N4O3 — CID 90658426

IUPAC(1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3C1N(C(C)=O)c1ccccc12
InChIInChI=1S/C28H28N4O3/c1-6-27(4,5)28-15-22-23-29-20-13-9-7-11-18(20)25(35)30(23)16(2)24(34)32(22)26(28)31(17(3)33)21-14-10-8-12-19(21)28/h6-14,16,22,26H,1,15H2,2-5H3/t16-,22+,26?,28-/m1/s1
InChIKeyXTLQWSBGQKPGCF-DTCQQCFZSA-N
MW468.56 g/mol
LogP4.09
Rot. Bonds2

About (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione

(1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione (PubChem CID 90658426) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione.

Molecular Properties

Compound Name(1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione
PubChem CID90658426
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name(1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3C1N(C(C)=O)c1ccccc12
InChIInChI=1S/C28H28N4O3/c1-6-27(4,5)28-15-22-23-29-20-13-9-7-11-18(20)25(35)30(23)16(2)24(34)32(22)26(28)31(17(3)33)21-14-10-8-12-19(21)28/h6-14,16,22,26H,1,15H2,2-5H3/t16-,22+,26?,28-/m1/s1
InChIKeyXTLQWSBGQKPGCF-DTCQQCFZSA-N
XLogP4.09
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione with MolForge

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(10S,12R)-3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione?
The IUPAC name of (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione (CID 90658426) is (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione.
What is the SMILES notation for (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione?
The canonical SMILES for (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione is C=CC(C)(C)[C@@]12C[C@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3C1N(C(C)=O)c1ccccc12.
What is the InChIKey of (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione?
The InChIKey is XTLQWSBGQKPGCF-DTCQQCFZSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-6-27(4,5)28-15-22-23-29-20-13-9-7-11-18(20)25(35)30(23)16(2)24(34)32(22)26(28)31(17(3)33)21-14-10-8-12-19(21)28/h6-14,16,22,26H,1,15H2,2-5H3/t16-,22+,26?,28-/m1/s1.
What are the key properties of (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione?
(1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione has a molecular weight of 468.56 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,23R)-16-acetyl-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-2,4,6,8,17,19,21-heptaene-10,13-dione is sourced from PubChem (CID 90658426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).