(1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide

C28H36N4O4 — CID 174286200

IUPAC(1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide
SMILESC[C@H]1CCC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(N=O)c(N=O)c5C(N)=O)[C@]4(C)CCC3[C@]2(N)C1
InChIInChI=1S/C28H36N4O4/c1-15-6-5-8-25(2)10-11-27(4)19(28(25,30)14-15)7-9-26(3)16-12-17(31-35)23(32-36)22(24(29)34)21(16)18(33)13-20(26)27/h12-13,15,19H,5-11,14,30H2,1-4H3,(H2,29,34)/t15-,19?,25+,26-,27-,28+/m0/s1
InChIKeyIAXJLOBEIPEBFC-ZMWPKDKRSA-N
MW492.62 g/mol
LogP6.09
Rot. Bonds3

About (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide

(1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide (PubChem CID 174286200) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide.

Molecular Properties

Compound Name(1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide
PubChem CID174286200
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide
SMILESC[C@H]1CCC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(N=O)c(N=O)c5C(N)=O)[C@]4(C)CCC3[C@]2(N)C1
InChIInChI=1S/C28H36N4O4/c1-15-6-5-8-25(2)10-11-27(4)19(28(25,30)14-15)7-9-26(3)16-12-17(31-35)23(32-36)22(24(29)34)21(16)18(33)13-20(26)27/h12-13,15,19H,5-11,14,30H2,1-4H3,(H2,29,34)/t15-,19?,25+,26-,27-,28+/m0/s1
InChIKeyIAXJLOBEIPEBFC-ZMWPKDKRSA-N
XLogP6.09
TPSA145.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide?
The IUPAC name of (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide (CID 174286200) is (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide.
What is the SMILES notation for (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide?
The canonical SMILES for (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide is C[C@H]1CCC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(N=O)c(N=O)c5C(N)=O)[C@]4(C)CCC3[C@]2(N)C1.
What is the InChIKey of (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide?
The InChIKey is IAXJLOBEIPEBFC-ZMWPKDKRSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-15-6-5-8-25(2)10-11-27(4)19(28(25,30)14-15)7-9-26(3)16-12-17(31-35)23(32-36)22(24(29)34)21(16)18(33)13-20(26)27/h12-13,15,19H,5-11,14,30H2,1-4H3,(H2,29,34)/t15-,19?,25+,26-,27-,28+/m0/s1.
What are the key properties of (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide?
(1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide is sourced from PubChem (CID 174286200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).