(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol

C37H52N4O2 — CID 10627150

IUPAC(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol
SMILESO[C@@H]1[C@@H]2[C@@H]3c4[nH]c5ccccc5c4CCN3CN3CCCC/C=C/CC[C@@]45CN(CCCC/C=C/CC[C@@]1(O)[C@@H]34)CC[C@@H]25
InChIInChI=1S/C37H52N4O2/c42-34-31-29-18-23-39-21-13-7-3-2-6-12-20-37(34,43)35-36(29,25-39)19-11-5-1-4-8-14-22-41(35)26-40-24-17-28-27-15-9-10-16-30(27)38-32(28)33(31)40/h1-2,5-6,9-10,15-16,29,31,33-35,38,42-43H,3-4,7-8,11-14,17-26H2/b5-1+,6-2+/t29-,31-,33+,34+,35-,36-,37-/m0/s1
InChIKeyVCGMNYKSEGJGRF-KIUJLPLPSA-N
MW584.85 g/mol
LogP5.78
Rot. Bonds

About (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol

(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol (PubChem CID 10627150) has the molecular formula C37H52N4O2 and a molecular weight of 584.85 g/mol. Its IUPAC name is (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol.

Molecular Properties

Compound Name(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol
PubChem CID10627150
Molecular FormulaC37H52N4O2
Molecular Weight584.85 g/mol
Exact Mass584.41
IUPAC Name(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol
SMILESO[C@@H]1[C@@H]2[C@@H]3c4[nH]c5ccccc5c4CCN3CN3CCCC/C=C/CC[C@@]45CN(CCCC/C=C/CC[C@@]1(O)[C@@H]34)CC[C@@H]25
InChIInChI=1S/C37H52N4O2/c42-34-31-29-18-23-39-21-13-7-3-2-6-12-20-37(34,43)35-36(29,25-39)19-11-5-1-4-8-14-22-41(35)26-40-24-17-28-27-15-9-10-16-30(27)38-32(28)33(31)40/h1-2,5-6,9-10,15-16,29,31,33-35,38,42-43H,3-4,7-8,11-14,17-26H2/b5-1+,6-2+/t29-,31-,33+,34+,35-,36-,37-/m0/s1
InChIKeyVCGMNYKSEGJGRF-KIUJLPLPSA-N
XLogP5.78
TPSA65.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol with MolForge

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Related Compounds

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CID 6450527
(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 91153302
(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 163126627
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Frequently Asked Questions

What is the IUPAC name of (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol?
The IUPAC name of (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol (CID 10627150) is (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol.
What is the SMILES notation for (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol?
The canonical SMILES for (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol is O[C@@H]1[C@@H]2[C@@H]3c4[nH]c5ccccc5c4CCN3CN3CCCC/C=C/CC[C@@]45CN(CCCC/C=C/CC[C@@]1(O)[C@@H]34)CC[C@@H]25.
What is the InChIKey of (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol?
The InChIKey is VCGMNYKSEGJGRF-KIUJLPLPSA-N. The full InChI is InChI=1S/C37H52N4O2/c42-34-31-29-18-23-39-21-13-7-3-2-6-12-20-37(34,43)35-36(29,25-39)19-11-5-1-4-8-14-22-41(35)26-40-24-17-28-27-15-9-10-16-30(27)38-32(28)33(31)40/h1-2,5-6,9-10,15-16,29,31,33-35,38,42-43H,3-4,7-8,11-14,17-26H2/b5-1+,6-2+/t29-,31-,33+,34+,35-,36-,37-/m0/s1.
What are the key properties of (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol?
(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol has a molecular weight of 584.85 g/mol, XLogP of 5.78, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol is sourced from PubChem (CID 10627150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).