(4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione

C26H29BrN6O5 — CID 153306769

IUPAC(4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione
SMILESCC(=O)c1cc2n(n1)CC(=O)N1[C@@H](C[C@@]3(C)C[C@@H]13)C(=O)Nc1nc(Br)ccc1COC/C=C/CCNC2=O
InChIInChI=1S/C26H29BrN6O5/c1-15(34)17-10-18-24(36)28-8-4-3-5-9-38-14-16-6-7-21(27)29-23(16)30-25(37)19-11-26(2)12-20(26)33(19)22(35)13-32(18)31-17/h3,5-7,10,19-20H,4,8-9,11-14H2,1-2H3,(H,28,36)(H,29,30,37)/b5-3+/t19-,20+,26-/m0/s1
InChIKeyALBVVJRCGKHXBZ-PJOBMJKVSA-N
MW585.46 g/mol
LogP2.47
Rot. Bonds1

About (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione

(4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione (PubChem CID 153306769) has the molecular formula C26H29BrN6O5 and a molecular weight of 585.46 g/mol. Its IUPAC name is (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione.

Molecular Properties

Compound Name(4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione
PubChem CID153306769
Molecular FormulaC26H29BrN6O5
Molecular Weight585.46 g/mol
Exact Mass584.14
IUPAC Name(4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione
SMILESCC(=O)c1cc2n(n1)CC(=O)N1[C@@H](C[C@@]3(C)C[C@@H]13)C(=O)Nc1nc(Br)ccc1COC/C=C/CCNC2=O
InChIInChI=1S/C26H29BrN6O5/c1-15(34)17-10-18-24(36)28-8-4-3-5-9-38-14-16-6-7-21(27)29-23(16)30-25(37)19-11-26(2)12-20(26)33(19)22(35)13-32(18)31-17/h3,5-7,10,19-20H,4,8-9,11-14H2,1-2H3,(H,28,36)(H,29,30,37)/b5-3+/t19-,20+,26-/m0/s1
InChIKeyALBVVJRCGKHXBZ-PJOBMJKVSA-N
XLogP2.47
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione?
The IUPAC name of (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione (CID 153306769) is (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione.
What is the SMILES notation for (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione?
The canonical SMILES for (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione is CC(=O)c1cc2n(n1)CC(=O)N1[C@@H](C[C@@]3(C)C[C@@H]13)C(=O)Nc1nc(Br)ccc1COC/C=C/CCNC2=O.
What is the InChIKey of (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione?
The InChIKey is ALBVVJRCGKHXBZ-PJOBMJKVSA-N. The full InChI is InChI=1S/C26H29BrN6O5/c1-15(34)17-10-18-24(36)28-8-4-3-5-9-38-14-16-6-7-21(27)29-23(16)30-25(37)19-11-26(2)12-20(26)33(19)22(35)13-32(18)31-17/h3,5-7,10,19-20H,4,8-9,11-14H2,1-2H3,(H,28,36)(H,29,30,37)/b5-3+/t19-,20+,26-/m0/s1.
What are the key properties of (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione?
(4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione has a molecular weight of 585.46 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione is sourced from PubChem (CID 153306769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).