(1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane

C28H27N3O4S — CID 165026581

IUPAC(1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane
SMILESC.O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cccc4c3[C@@H]2c2ccccc2SC4)CC1
InChIInChI=1S/C27H23N3O4S.CH4/c31-19-9-13-29-24(25(19)32)26(33)28-16-30(29)23-18-6-1-2-8-21(18)35-15-17-5-3-7-20(22(17)23)34-14-4-10-27(28)11-12-27;/h1-10,13,23,32H,11-12,14-16H2;1H4/b10-4-;/t23-;/m0./s1
InChIKeyLZDOUQJCSDVHGD-AJSZKTPMSA-N
MW501.61 g/mol
LogP4.42
Rot. Bonds

About (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane

(1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane (PubChem CID 165026581) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane.

Molecular Properties

Compound Name(1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane
PubChem CID165026581
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name(1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane
SMILESC.O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cccc4c3[C@@H]2c2ccccc2SC4)CC1
InChIInChI=1S/C27H23N3O4S.CH4/c31-19-9-13-29-24(25(19)32)26(33)28-16-30(29)23-18-6-1-2-8-21(18)35-15-17-5-3-7-20(22(17)23)34-14-4-10-27(28)11-12-27;/h1-10,13,23,32H,11-12,14-16H2;1H4/b10-4-;/t23-;/m0./s1
InChIKeyLZDOUQJCSDVHGD-AJSZKTPMSA-N
XLogP4.42
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane?
The IUPAC name of (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane (CID 165026581) is (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane.
What is the SMILES notation for (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane?
The canonical SMILES for (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane is C.O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cccc4c3[C@@H]2c2ccccc2SC4)CC1.
What is the InChIKey of (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane?
The InChIKey is LZDOUQJCSDVHGD-AJSZKTPMSA-N. The full InChI is InChI=1S/C27H23N3O4S.CH4/c31-19-9-13-29-24(25(19)32)26(33)28-16-30(29)23-18-6-1-2-8-21(18)35-15-17-5-3-7-20(22(17)23)34-14-4-10-27(28)11-12-27;/h1-10,13,23,32H,11-12,14-16H2;1H4/b10-4-;/t23-;/m0./s1.
What are the key properties of (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane?
(1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane has a molecular weight of 501.61 g/mol, XLogP of 4.42, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane is sourced from PubChem (CID 165026581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).