(9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione

C54H74N2O8 — CID 10533684

IUPAC(9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione
SMILESCCCCCOc1c2cc(C(C)(C)C)cc1C[C@@]1([N+](=O)[O-])C=C(C(C)(C)C)C=C(Cc3cc(C(C)(C)C)cc(c3OCCCCC)C[C@]3([N+](=O)[O-])C=C(C(C)(C)C)C=C(C2)C3=O)C1=O
InChIInChI=1S/C54H74N2O8/c1-15-17-19-21-63-45-35-23-37-27-43(51(9,10)11)34-54(47(37)57,56(61)62)32-40-30-42(50(6,7)8)26-36(46(40)64-22-20-18-16-2)24-38-28-44(52(12,13)14)33-53(48(38)58,55(59)60)31-39(45)29-41(25-35)49(3,4)5/h25-30,33-34H,15-24,31-32H2,1-14H3/t53-,54+
InChIKeyAFTRADYIWOURGE-BCCSUNCUSA-N
MW879.19 g/mol
LogP12.30
Rot. Bonds12

About (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione

(9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione (PubChem CID 10533684) has the molecular formula C54H74N2O8 and a molecular weight of 879.19 g/mol. Its IUPAC name is (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione.

Molecular Properties

Compound Name(9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione
PubChem CID10533684
Molecular FormulaC54H74N2O8
Molecular Weight879.19 g/mol
Exact Mass878.54
IUPAC Name(9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione
SMILESCCCCCOc1c2cc(C(C)(C)C)cc1C[C@@]1([N+](=O)[O-])C=C(C(C)(C)C)C=C(Cc3cc(C(C)(C)C)cc(c3OCCCCC)C[C@]3([N+](=O)[O-])C=C(C(C)(C)C)C=C(C2)C3=O)C1=O
InChIInChI=1S/C54H74N2O8/c1-15-17-19-21-63-45-35-23-37-27-43(51(9,10)11)34-54(47(37)57,56(61)62)32-40-30-42(50(6,7)8)26-36(46(40)64-22-20-18-16-2)24-38-28-44(52(12,13)14)33-53(48(38)58,55(59)60)31-39(45)29-41(25-35)49(3,4)5/h25-30,33-34H,15-24,31-32H2,1-14H3/t53-,54+
InChIKeyAFTRADYIWOURGE-BCCSUNCUSA-N
XLogP12.30
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.19
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione?
The IUPAC name of (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione (CID 10533684) is (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione.
What is the SMILES notation for (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione?
The canonical SMILES for (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione is CCCCCOc1c2cc(C(C)(C)C)cc1C[C@@]1([N+](=O)[O-])C=C(C(C)(C)C)C=C(Cc3cc(C(C)(C)C)cc(c3OCCCCC)C[C@]3([N+](=O)[O-])C=C(C(C)(C)C)C=C(C2)C3=O)C1=O.
What is the InChIKey of (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione?
The InChIKey is AFTRADYIWOURGE-BCCSUNCUSA-N. The full InChI is InChI=1S/C54H74N2O8/c1-15-17-19-21-63-45-35-23-37-27-43(51(9,10)11)34-54(47(37)57,56(61)62)32-40-30-42(50(6,7)8)26-36(46(40)64-22-20-18-16-2)24-38-28-44(52(12,13)14)33-53(48(38)58,55(59)60)31-39(45)29-41(25-35)49(3,4)5/h25-30,33-34H,15-24,31-32H2,1-14H3/t53-,54+.
What are the key properties of (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione?
(9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione has a molecular weight of 879.19 g/mol, XLogP of 12.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,21R)-5,11,17,23-tetratert-butyl-9,21-dinitro-26,28-dipentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,10,12,15(26),16,18,22-decaene-25,27-dione is sourced from PubChem (CID 10533684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).