(1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

C32H36N4O4 — CID 11813534

IUPAC(1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
SMILESC=CC(C)(C)[C@@]12Nc3ccccc3[C@]1(O)C[C@H]1C(=O)N3[C@@H](C[C@@]4(O)c5ccccc5N[C@@]34C(C)(C)C=C)C(=O)N12
InChIInChI=1S/C32H36N4O4/c1-7-27(3,4)31-29(39,19-13-9-11-15-21(19)33-31)17-23-26(38)36-24(25(37)35(23)31)18-30(40)20-14-10-12-16-22(20)34-32(30,36)28(5,6)8-2/h7-16,23-24,33-34,39-40H,1-2,17-18H2,3-6H3/t23-,24-,29+,30+,31-,32-/m0/s1
InChIKeyCXDDBHFLLPBKRS-PBOAWVTJSA-N
MW540.66 g/mol
LogP3.65
Rot. Bonds4

About (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

(1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione (PubChem CID 11813534) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione.

Molecular Properties

Compound Name(1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
PubChem CID11813534
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name(1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
SMILESC=CC(C)(C)[C@@]12Nc3ccccc3[C@]1(O)C[C@H]1C(=O)N3[C@@H](C[C@@]4(O)c5ccccc5N[C@@]34C(C)(C)C=C)C(=O)N12
InChIInChI=1S/C32H36N4O4/c1-7-27(3,4)31-29(39,19-13-9-11-15-21(19)33-31)17-23-26(38)36-24(25(37)35(23)31)18-30(40)20-14-10-12-16-22(20)34-32(30,36)28(5,6)8-2/h7-16,23-24,33-34,39-40H,1-2,17-18H2,3-6H3/t23-,24-,29+,30+,31-,32-/m0/s1
InChIKeyCXDDBHFLLPBKRS-PBOAWVTJSA-N
XLogP3.65
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione with MolForge

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Related Compounds

(1S,4R,12S,14S,17R,25S)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 45258468
(1R,4S,12S,14S,25R)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 162848838
2-[(3R,4aR,9aS)-3-hydroxy-4a-(2-methylbut-3-en-2-yl)-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]acetamide
CID 11472952
(1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 163108869
(1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 170988878
8b-(2-methylbut-3-en-2-yl)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indole
CID 72800916
(2R,10R,12S)-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
CID 44575660
(1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 135012333
(3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol
CID 124836624
3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one
CID 122371977
methyl 8b-(2-methylbut-3-en-2-yl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 85169011
4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 44715433

Frequently Asked Questions

What is the IUPAC name of (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
The IUPAC name of (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione (CID 11813534) is (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione.
What is the SMILES notation for (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
The canonical SMILES for (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione is C=CC(C)(C)[C@@]12Nc3ccccc3[C@]1(O)C[C@H]1C(=O)N3[C@@H](C[C@@]4(O)c5ccccc5N[C@@]34C(C)(C)C=C)C(=O)N12.
What is the InChIKey of (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
The InChIKey is CXDDBHFLLPBKRS-PBOAWVTJSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-7-27(3,4)31-29(39,19-13-9-11-15-21(19)33-31)17-23-26(38)36-24(25(37)35(23)31)18-30(40)20-14-10-12-16-22(20)34-32(30,36)28(5,6)8-2/h7-16,23-24,33-34,39-40H,1-2,17-18H2,3-6H3/t23-,24-,29+,30+,31-,32-/m0/s1.
What are the key properties of (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
(1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione has a molecular weight of 540.66 g/mol, XLogP of 3.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione is sourced from PubChem (CID 11813534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).