11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol

C48H62N2O10 — CID 11535184

IUPAC11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
SMILESCCCCCOc1c2cc(O)cc1Cc1cc([N+](=O)[O-])cc(c1OCCCCC)Cc1cc(O)cc(c1OCCCCC)Cc1cc([N+](=O)[O-])cc(c1OCCCCC)C2
InChIInChI=1S/C48H62N2O10/c1-5-9-13-17-57-45-33-21-37-29-43(51)31-39(47(37)59-19-15-11-7-3)23-35-27-42(50(55)56)28-36(46(35)58-18-14-10-6-2)24-40-32-44(52)30-38(48(40)60-20-16-12-8-4)22-34(45)26-41(25-33)49(53)54/h25-32,51-52H,5-24H2,1-4H3
InChIKeyFUKVUJNXKUOAMR-UHFFFAOYSA-N
MW827.03 g/mol
LogP11.87
Rot. Bonds22

About 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol

11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol (PubChem CID 11535184) has the molecular formula C48H62N2O10 and a molecular weight of 827.03 g/mol. Its IUPAC name is 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol.

Molecular Properties

Compound Name11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
PubChem CID11535184
Molecular FormulaC48H62N2O10
Molecular Weight827.03 g/mol
Exact Mass826.44
IUPAC Name11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
SMILESCCCCCOc1c2cc(O)cc1Cc1cc([N+](=O)[O-])cc(c1OCCCCC)Cc1cc(O)cc(c1OCCCCC)Cc1cc([N+](=O)[O-])cc(c1OCCCCC)C2
InChIInChI=1S/C48H62N2O10/c1-5-9-13-17-57-45-33-21-37-29-43(51)31-39(47(37)59-19-15-11-7-3)23-35-27-42(50(55)56)28-36(46(35)58-18-14-10-6-2)24-40-32-44(52)30-38(48(40)60-20-16-12-8-4)22-34(45)26-41(25-33)49(53)54/h25-32,51-52H,5-24H2,1-4H3
InChIKeyFUKVUJNXKUOAMR-UHFFFAOYSA-N
XLogP11.87
TPSA163.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.03
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol with MolForge

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Related Compounds

5,17-ditert-butyl-26,28-didecoxy-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 10819577
26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 10556943
3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine
CID 11479946
49,50,51,52,53,54,55,56-octapropoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octol
CID 101022351
N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)acetamide
CID 10533346
25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 10532005
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
CID 102592322
5-nitro-2-tetradecoxyphenol
CID 19747178
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
CID 15444483

Frequently Asked Questions

What is the IUPAC name of 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol?
The IUPAC name of 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol (CID 11535184) is 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol.
What is the SMILES notation for 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol?
The canonical SMILES for 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol is CCCCCOc1c2cc(O)cc1Cc1cc([N+](=O)[O-])cc(c1OCCCCC)Cc1cc(O)cc(c1OCCCCC)Cc1cc([N+](=O)[O-])cc(c1OCCCCC)C2.
What is the InChIKey of 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol?
The InChIKey is FUKVUJNXKUOAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N2O10/c1-5-9-13-17-57-45-33-21-37-29-43(51)31-39(47(37)59-19-15-11-7-3)23-35-27-42(50(55)56)28-36(46(35)58-18-14-10-6-2)24-40-32-44(52)30-38(48(40)60-20-16-12-8-4)22-34(45)26-41(25-33)49(53)54/h25-32,51-52H,5-24H2,1-4H3.
What are the key properties of 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol?
11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol has a molecular weight of 827.03 g/mol, XLogP of 11.87, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol is sourced from PubChem (CID 11535184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).