(34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate

C32H37NO10 — CID 15722882

IUPAC(34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate
SMILESCC(=O)Oc1c2cc([N+](=O)[O-])cc1Cc1ccccc1OCCOCCOCCOCCOCCOc1ccccc1C2
InChIInChI=1S/C32H37NO10/c1-24(34)43-32-27-20-25-6-2-4-8-30(25)41-18-16-39-14-12-37-10-11-38-13-15-40-17-19-42-31-9-5-3-7-26(31)21-28(32)23-29(22-27)33(35)36/h2-9,22-23H,10-21H2,1H3
InChIKeyHLFSREWQYRMQFZ-UHFFFAOYSA-N
MW595.64 g/mol
LogP4.54
Rot. Bonds2

About (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate

(34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate (PubChem CID 15722882) has the molecular formula C32H37NO10 and a molecular weight of 595.64 g/mol. Its IUPAC name is (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate.

Molecular Properties

Compound Name(34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate
PubChem CID15722882
Molecular FormulaC32H37NO10
Molecular Weight595.64 g/mol
Exact Mass595.24
IUPAC Name(34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate
SMILESCC(=O)Oc1c2cc([N+](=O)[O-])cc1Cc1ccccc1OCCOCCOCCOCCOCCOc1ccccc1C2
InChIInChI=1S/C32H37NO10/c1-24(34)43-32-27-20-25-6-2-4-8-30(25)41-18-16-39-14-12-37-10-11-38-13-15-40-17-19-42-31-9-5-3-7-26(31)21-28(32)23-29(22-27)33(35)36/h2-9,22-23H,10-21H2,1H3
InChIKeyHLFSREWQYRMQFZ-UHFFFAOYSA-N
XLogP4.54
TPSA124.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate?
The IUPAC name of (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate (CID 15722882) is (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate.
What is the SMILES notation for (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate?
The canonical SMILES for (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate is CC(=O)Oc1c2cc([N+](=O)[O-])cc1Cc1ccccc1OCCOCCOCCOCCOCCOc1ccccc1C2.
What is the InChIKey of (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate?
The InChIKey is HLFSREWQYRMQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO10/c1-24(34)43-32-27-20-25-6-2-4-8-30(25)41-18-16-39-14-12-37-10-11-38-13-15-40-17-19-42-31-9-5-3-7-26(31)21-28(32)23-29(22-27)33(35)36/h2-9,22-23H,10-21H2,1H3.
What are the key properties of (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate?
(34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate has a molecular weight of 595.64 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (34-nitro-9,12,15,18,21,24-hexaoxatetracyclo[30.3.1.03,8.025,30]hexatriaconta-1(35),3,5,7,25,27,29,32(36),33-nonaen-36-yl) acetate is sourced from PubChem (CID 15722882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).